N-methyl-5-{[methyl({2-methylpyrido[2,3-d]pyrimidin-4-yl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 398301
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c1(c2c(nc(n1)C)nccc2)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nc(C)nc2c1cccn2)C
• InChI: InChI=1S/C15H17N7/c1-10-20-13-12(5-4-6-17-13)14(21-10)22(3)9-11-7-18-15(16-2)19-8-11/h4-8H,9H2,1-3H3,(H,16,18,19)
• InChIKey: MMBRPVSCLLUKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl({2-methylpyrido[2,3-d]pyrimidin-4-yl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{[methyl({2-methylpyrido[2,3-d]pyrimidin-4-yl})amino]methyl}pyrimidin-2-amine
• 别名: N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.555817
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8594182
• LogD (pH = 7.4): 1.8610941
• Log P: 1.8611156
• 摩尔折射率: 88.9996 cm^3
• 极化性: 31.851242 Å^3
• 极化表面积: 79.72 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.78
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4