N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 701897
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2c(nc(n1)C)nccc2)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: Cc1nc2ncccc2c(n1)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C19H18N6/c1-13-22-18-16(9-6-10-20-18)19(23-13)25(2)12-15-11-21-24-17(15)14-7-4-3-5-8-14/h3-11H,12H2,1-2H3,(H,21,24)
• InChIKey: PORJUNCWLBUTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.471313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0021176
• LogD (pH = 7.4): 4.002277
• Log P: 4.002279
• 摩尔折射率: 100.6471 cm^3
• 极化性: 38.454388 Å^3
• 极化表面积: 70.59 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: 1.89
• LOG S: -4.22
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4