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

• ChemBase编号: 845557
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)N(Cc1nccnc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccncc1)Cc1cnccn1
• InChI: InChI=1S/C19H21N7/c1-26(13-15-12-22-10-11-23-15)19-16-4-8-21-9-5-17(16)24-18(25-19)14-2-6-20-7-3-14/h2-3,6-7,10-12,21H,4-5,8-9,13H2,1H3
• InChIKey: DJNYRGIAGZXCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyrazin-2-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-(pyrazin-2-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-N-(pyrazin-2-ylmethyl)-2-pyridin-4-yl-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): -1.9775875
• LogD (pH = 7.4): -0.7904677
• Log P: 1.3162949
• 摩尔折射率: 111.23 cm^3
• 极化性: 38.54139 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: 0.14
• LOG S: -2.15
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4