N4-[(5,6-dimethylpyridin-3-yl)methyl]-N2-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 858383
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCc1cc(c(nc1)C)C
• Canonical SMILES: COCCNc1nc(NCc2cnc(c(c2)C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H28N6O/c1-13-10-15(11-22-14(13)2)12-23-18-16-4-6-20-7-5-17(16)24-19(25-18)21-8-9-26-3/h10-11,20H,4-9,12H2,1-3H3,(H2,21,23,24,25)
• InChIKey: HBLZWAVRFSRCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5,6-dimethylpyridin-3-yl)methyl]-N2-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(5,6-dimethylpyridin-3-yl)methyl]-N2-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(5,6-dimethylpyridin-3-yl)methyl]-N~2~-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.534102
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.804345
• LogD (pH = 7.4): -0.8950776
• Log P: 1.289874
• 摩尔折射率: 107.2361 cm^3
• 极化性: 39.102013 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.15
• LOG S: 0.38
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7