N4-[(2,4-dimethoxyphenyl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 766162
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(nc2c(c1NCc1c(cc(cc1)OC)OC)CCNCC2)N(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNc1nc(nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-24(2)19-22-16-8-10-20-9-7-15(16)18(23-19)21-12-13-5-6-14(25-3)11-17(13)26-4/h5-6,11,20H,7-10,12H2,1-4H3,(H,21,22,23)
• InChIKey: MLJXLEAWZDGGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2,4-dimethoxyphenyl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(2,4-dimethoxyphenyl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(2,4-dimethoxybenzyl)-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: 19.488562
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.265015
• LogD (pH = 7.4): 0.062351275
• Log P: 2.2296536
• 摩尔折射率: 105.878 cm^3
• 极化性: 38.97312 Å^3
• 极化表面积: 71.54 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: 2.78
• LOG S: -3.17
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 6