6-methoxy-N4-methyl-N4-(quinolin-5-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 826055
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(cc(nc1N)OC)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COc1cc(nc(n1)N)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C16H17N5O/c1-21(14-9-15(22-2)20-16(17)19-14)10-11-5-3-7-13-12(11)6-4-8-18-13/h3-9H,10H2,1-2H3,(H2,17,19,20)
• InChIKey: QYAILMYNBFSGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N4-methyl-N4-(quinolin-5-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-methoxy-N4-methyl-N4-(quinolin-5-ylmethyl)pyrimidine-2,4-diamine
• 别名: 6-methoxy-N~4~-methyl-N~4~-(5-quinolinylmethyl)-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 16.353823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5874213
• LogD (pH = 7.4): 2.802742
• Log P: 2.921011
• 摩尔折射率: 87.4214 cm^3
• 极化性: 33.225933 Å^3
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.14
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 4