7-(furan-2-ylmethyl)-N-(1H-imidazol-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 486210
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1occc1)CC2)NCc1ncc[nH]1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NCc1ncc[nH]1)Cc1ccco1
• InChI: InChI=1S/C18H22N6O/c1-13-22-16-5-9-24(12-14-3-2-10-25-14)8-4-15(16)18(23-13)21-11-17-19-6-7-20-17/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3,(H,19,20)(H,21,22,23)
• InChIKey: LVHINTPPHONGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-2-ylmethyl)-N-(1H-imidazol-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-2-ylmethyl)-N-(1H-imidazol-2-ylmethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(2-furylmethyl)-N-(1H-imidazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.614459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8287555
• LogD (pH = 7.4): 0.6527315
• Log P: 1.5692071
• 摩尔折射率: 97.7814 cm^3
• 极化性: 36.00096 Å^3
• 极化表面积: 82.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.52
• 极化表面积: 82.87 Å^2
• 可自由旋转的化学键: 5