1-(2,4-dimethylphenoxy)-3-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol

• ChemBase编号: 406237
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC(COc1c(cc(cc1)C)C)O
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C20H28N4O2/c1-13-4-5-19(14(2)10-13)26-12-16(25)11-22-20-17-6-8-21-9-7-18(17)23-15(3)24-20/h4-5,10,16,21,25H,6-9,11-12H2,1-3H3,(H,22,23,24)
• InChIKey: YYVORGNQPXHISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenoxy)-3-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• IUPAC传统名: 1-(2,4-dimethylphenoxy)-3-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• 别名: 1-(2,4-dimethylphenoxy)-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.071579
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.76711893
• LogD (pH = 7.4): 0.47961304
• Log P: 2.6105363
• 摩尔折射率: 105.1859 cm^3
• 极化性: 39.39078 Å^3
• 极化表面积: 79.3 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: 3
• Log P: 2.83
• LOG S: -3.21
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 6