N4,5-dimethyl-N4-(quinolin-8-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 860457
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1c(N(Cc2c3ncccc3ccc2)C)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N(Cc1cccc2c1nccc2)C)C
• InChI: InChI=1S/C16H17N5/c1-11-9-19-16(17)20-15(11)21(2)10-13-6-3-5-12-7-4-8-18-14(12)13/h3-9H,10H2,1-2H3,(H2,17,19,20)
• InChIKey: ADMFHZHXPXFZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,5-dimethyl-N4-(quinolin-8-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4,5-dimethyl-N4-(quinolin-8-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~4~,5-dimethyl-N~4~-(quinolin-8-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.622894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7455618
• LogD (pH = 7.4): 2.833326
• Log P: 2.997646
• 摩尔折射率: 85.6859 cm^3
• 极化性: 32.491753 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.08
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3