N-methyl-2-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 392364
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N(Cc1cnccc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C20H22N6/c1-26(14-15-5-4-9-22-13-15)20-16-7-11-21-12-8-17(16)24-19(25-20)18-6-2-3-10-23-18/h2-6,9-10,13,21H,7-8,11-12,14H2,1H3
• InChIKey: PMHKCWUBACKLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-2-(pyridin-2-yl)-N-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-2-pyridin-2-yl-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5741053
• LogD (pH = 7.4): 0.69171154
• Log P: 2.7780647
• 摩尔折射率: 113.5371 cm^3
• 极化性: 39.454727 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 1.33
• LOG S: -0.55
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4