2-{[2-(cyclopropylamino)-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 824276
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(nc2c(c1NCCO)CCN(Cc1cscc1)CC2)NC1CC1
• Canonical SMILES: OCCNc1nc(NC2CC2)nc2c1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C18H25N5OS/c24-9-6-19-17-15-3-7-23(11-13-5-10-25-12-13)8-4-16(15)21-18(22-17)20-14-1-2-14/h5,10,12,14,24H,1-4,6-9,11H2,(H2,19,20,21,22)
• InChIKey: XJYMCJXNASVYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(cyclopropylamino)-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-(cyclopropylamino)-7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-{[2-(cyclopropylamino)-7-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.465153
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2945468
• LogD (pH = 7.4): 0.71683973
• Log P: 1.8486828
• 摩尔折射率: 104.6208 cm^3
• 极化性: 38.017723 Å^3
• 极化表面积: 73.31 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: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -1.47
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 7