N2-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 783684
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCCNc1cnccc1
• Canonical SMILES: CCc1nc(NCCNc2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H24N6/c1-2-16-22-15-6-9-18-8-5-14(15)17(23-16)21-11-10-20-13-4-3-7-19-12-13/h3-4,7,12,18,20H,2,5-6,8-11H2,1H3,(H,21,22,23)
• InChIKey: DFITULKIBANITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2204585
• LogD (pH = 7.4): -0.7234865
• Log P: 1.4100568
• 摩尔折射率: 95.3416 cm^3
• 极化性: 34.806137 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: 0.16
• LOG S: -0.61
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6