N-[2-(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: 412913
• 分子式: C25H38N6O2S
• 平均质量: 486.67322
• 单一同位素质量: 486.27769549
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C25H38N6O2S/c32-25(20-8-16-33-17-9-20)26-10-6-23-27-28-24-7-13-30(14-15-31(23)24)19-22-5-4-21(34-22)18-29-11-2-1-3-12-29/h4-5,20H,1-3,6-19H2,(H,26,32)
• InChIKey: QWSFPZWDQMWWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(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-[2-(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-[2-(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: 15.37001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7823913
• LogD (pH = 7.4): -0.5077507
• Log P: 1.435408
• 摩尔折射率: 137.3914 cm^3
• 极化性: 52.122295 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.25
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8