N4-(1H-imidazol-2-ylmethyl)-7-[(2R)-oxolane-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 355427
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c(c2c(nc1N)CCN(C(=O)[C@@H]1OCCC1)CC2)NCc1ncc[nH]1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NCc1ncc[nH]1)N)[C@H]1CCCO1
• InChI: InChI=1S/C17H23N7O2/c18-17-22-12-4-8-24(16(25)13-2-1-9-26-13)7-3-11(12)15(23-17)21-10-14-19-5-6-20-14/h5-6,13H,1-4,7-10H2,(H,19,20)(H3,18,21,22,23)/t13-/m1/s1
• InChIKey: OCZZCEPAKXBDJS-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1H-imidazol-2-ylmethyl)-7-[(2R)-oxolane-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(1H-imidazol-2-ylmethyl)-7-[(2R)-oxolane-2-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(1H-imidazol-2-ylmethyl)-7-[(2R)-tetrahydrofuran-2-ylcarbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.614382
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.090137
• LogD (pH = 7.4): -0.47573754
• Log P: -0.3837028
• 摩尔折射率: 98.8108 cm^3
• 极化性: 36.14002 Å^3
• 极化表面积: 122.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.55
• 极化表面积: 122.05 Å^2
• 可自由旋转的化学键: 4