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

• ChemBase编号: 465087
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N(Cc1ncncc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1cccnc1)Cc1ccncn1
• InChI: InChI=1S/C19H21N7/c1-26(12-15-4-8-22-13-23-15)19-16-5-9-20-10-6-17(16)24-18(25-19)14-3-2-7-21-11-14/h2-4,7-8,11,13,20H,5-6,9-10,12H2,1H3
• InChIKey: RPVKNUKKJGSIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-3-yl)-N-(pyrimidin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-2-(pyridin-3-yl)-N-(pyrimidin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-2-pyridin-3-yl-N-(pyrimidin-4-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5246475
• LogD (pH = 7.4): -0.33131954
• Log P: 1.7701019
• 摩尔折射率: 112.2081 cm^3
• 极化性: 38.546814 Å^3
• 极化表面积: 79.72 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.27
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4