N-[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)ethyl]oxane-4-carboxamide

• ChemBase编号: 409179
• 分子式: C25H38N6O2S
• 平均质量: 486.67322
• 单一同位素质量: 486.27769549
• SMILES: c1(n2c(nn1)CCN(Cc1sc(cc1)CN1CCCCC1)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: O=C(C1CCOCC1)NC(c1nnc2n1CCN(CC2)Cc1ccc(s1)CN1CCCCC1)C
• InChI: InChI=1S/C25H38N6O2S/c1-19(26-25(32)20-8-15-33-16-9-20)24-28-27-23-7-12-30(13-14-31(23)24)18-22-6-5-21(34-22)17-29-10-3-2-4-11-29/h5-6,19-20H,2-4,7-18H2,1H3,(H,26,32)
• InChIKey: BSHGREKBRMYPCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[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)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-[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)ethyl]oxane-4-carboxamide
• 别名: N-[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)ethyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.811086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3752124
• LogD (pH = 7.4): -0.1266303
• Log P: 1.7671596
• 摩尔折射率: 137.1859 cm^3
• 极化性: 52.121174 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.23
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7