2-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 518213
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n1c([nH]c2c1cc(cc2)C)CCNc1nc(nc2c1cccn2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CCNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C18H18N6/c1-11-5-6-14-15(10-11)24-16(23-14)7-9-20-18-13-4-3-8-19-17(13)21-12(2)22-18/h3-6,8,10H,7,9H2,1-2H3,(H,23,24)(H,19,20,21,22)
• InChIKey: RLZRAWDZGDTNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.7026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2854953
• LogD (pH = 7.4): 3.14103
• Log P: 3.1887374
• 摩尔折射率: 95.9388 cm^3
• 极化性: 36.68605 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 1.99
• LOG S: -5.42
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4