N3-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 529009
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCCNc1cnccc1
• Canonical SMILES: Cc1nc(NCCCNc2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H24N6/c1-13-22-16-6-11-18-10-5-15(16)17(23-13)21-9-3-8-20-14-4-2-7-19-12-14/h2,4,7,12,18,20H,3,5-6,8-11H2,1H3,(H,21,22,23)
• InChIKey: PALIUYNNCHKZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: N-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-N'-pyridin-3-ylpropane-1,3-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.860677
• LogD (pH = 7.4): -1.303902
• Log P: 0.8341424
• 摩尔折射率: 95.5801 cm^3
• 极化性: 34.806618 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.03
• LOG S: -0.5
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6