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

• ChemBase编号: 644301
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccncc1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H21N7/c1-25(12-16-21-10-11-22-16)18-14-4-8-20-9-5-15(14)23-17(24-18)13-2-6-19-7-3-13/h2-3,6-7,10-11,20H,4-5,8-9,12H2,1H3,(H,21,22)
• InChIKey: QFDMLKLIVBBEAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.60879
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3180134
• LogD (pH = 7.4): -0.4964991
• Log P: 1.6351782
• 摩尔折射率: 108.3478 cm^3
• 极化性: 37.14882 Å^3
• 极化表面积: 82.62 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: 2
• Log P: -0.14
• LOG S: -1.83
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4