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

• ChemBase编号: 840208
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N(Cc1ncncc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccn1)Cc1ccncn1
• InChI: InChI=1S/C19H21N7/c1-26(12-14-5-9-21-13-23-14)19-15-6-10-20-11-7-16(15)24-18(25-19)17-4-2-3-8-22-17/h2-5,8-9,13,20H,6-7,10-12H2,1H3
• InChIKey: PORGFJZMCPFMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-2-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-2-yl)-N-(pyrimidin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-2-pyridin-2-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): -1.122007
• LogD (pH = 7.4): 0.07223668
• Log P: 2.1572149
• 摩尔折射率: 111.8361 cm^3
• 极化性: 38.553432 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: 0.27
• LOG S: -2.27
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4