2-methoxy-N-[3-methyl-1-(7-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide

• ChemBase编号: 490643
• 分子式: C25H40N6O2S
• 平均质量: 488.6891
• 单一同位素质量: 488.29334555
• SMILES: c1(n2c(nn1)CCN(Cc1sc(cc1)CN1CCCCC1)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(s1)CN1CCCCC1)CC(C)C
• InChI: InChI=1S/C25H40N6O2S/c1-19(2)15-22(26-24(32)18-33-3)25-28-27-23-9-12-30(13-14-31(23)25)17-21-8-7-20(34-21)16-29-10-5-4-6-11-29/h7-8,19,22H,4-6,9-18H2,1-3H3,(H,26,32)
• InChIKey: KOFXJFQHQHKQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[3-methyl-1-(7-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• IUPAC传统名: 2-methoxy-N-[3-methyl-1-(7-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• 别名: 2-methoxy-N-[3-methyl-1-(7-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.391717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7160032
• LogD (pH = 7.4): 0.5324932
• Log P: 2.4261425
• 摩尔折射率: 138.5622 cm^3
• 极化性: 52.844193 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.19
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8