N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 534335
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H20N6/c1-10-8-11(2)21-15-13(10)16(20-9-19-15)22-14(12-4-5-12)17-18-6-7-23(17)3/h6-9,12,14H,4-5H2,1-3H3,(H,19,20,21,22)
• InChIKey: LIKOGWJEOOZYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.93492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6232536
• LogD (pH = 7.4): 2.124778
• Log P: 2.139801
• 摩尔折射率: 91.8348 cm^3
• 极化性: 33.95242 Å^3
• 极化表面积: 68.52 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: 1.15
• LOG S: -2.43
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4