6-methyl-N4-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 568290
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(nc(cc1NCc1c(N(CCc2ncccc2)C)nccc1)C)N
• Canonical SMILES: Cc1cc(NCc2cccnc2N(CCc2ccccn2)C)nc(n1)N
• InChI: InChI=1S/C19H23N7/c1-14-12-17(25-19(20)24-14)23-13-15-6-5-10-22-18(15)26(2)11-8-16-7-3-4-9-21-16/h3-7,9-10,12H,8,11,13H2,1-2H3,(H3,20,23,24,25)
• InChIKey: DAHXDZKQOCPYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.040058
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.68807876
• LogD (pH = 7.4): 1.3344722
• Log P: 2.1327887
• 摩尔折射率: 106.2982 cm^3
• 极化性: 38.39336 Å^3
• 极化表面积: 92.85 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.53
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 7