N-(prop-2-en-1-yl)-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 638107
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1c(nc2c(c1NCC=C)CCNCC2)c1cnccc1
• Canonical SMILES: C=CCNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C16H19N5/c1-2-7-19-16-13-5-9-17-10-6-14(13)20-15(21-16)12-4-3-8-18-11-12/h2-4,8,11,17H,1,5-7,9-10H2,(H,19,20,21)
• InChIKey: QHHKHVINVCDHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(prop-2-en-1-yl)-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.35633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.312962
• LogD (pH = 7.4): -0.1226059
• Log P: 1.9839339
• 摩尔折射率: 96.3813 cm^3
• 极化性: 32.35724 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -1.84
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4