N-(2-{[7-(1H-imidazol-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)propanamide

• ChemBase编号: 642605
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12c(nc(nc1CCN(Cc1ncc[nH]1)CC2)C)NCCNC(=O)CC
• Canonical SMILES: CCC(=O)NCCNc1nc(C)nc2c1CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C18H27N7O/c1-3-17(26)21-8-9-22-18-14-4-10-25(12-16-19-6-7-20-16)11-5-15(14)23-13(2)24-18/h6-7H,3-5,8-12H2,1-2H3,(H,19,20)(H,21,26)(H,22,23,24)
• InChIKey: QXNYPVKZQKTYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[7-(1H-imidazol-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)propanamide
• IUPAC传统名: N-(2-{[7-(1H-imidazol-2-ylmethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)propanamide
• 别名: N-(2-{[7-(1H-imidazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.617923
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.662236
• LogD (pH = 7.4): 0.13601714
• Log P: 0.5150975
• 摩尔折射率: 102.7984 cm^3
• 极化性: 38.126316 Å^3
• 极化表面积: 98.83 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: 5
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.29
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 7