N4-[2-methoxy-1-(pyridin-2-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 485497
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1nc(nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C18H26N6O/c1-24(2)18-22-14-8-11-19-10-7-13(14)17(23-18)21-16(12-25-3)15-6-4-5-9-20-15/h4-6,9,16,19H,7-8,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: RNOJCYSWXFFWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-methoxy-1-(pyridin-2-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[2-methoxy-1-(pyridin-2-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(2-methoxy-1-pyridin-2-ylethyl)-N~2~,N~2~-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.256056
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8940027
• LogD (pH = 7.4): -0.5912051
• Log P: 1.5737764
• 摩尔折射率: 101.0613 cm^3
• 极化性: 37.413998 Å^3
• 极化表面积: 75.2 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -0.49
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6