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

• ChemBase编号: 353326
• 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(n2nccc2)cccc1)C
• Canonical SMILES: Cc1nc(N(Cc2ccccc2n2cccn2)C)c2c(n1)nccc2
• InChI: InChI=1S/C19H18N6/c1-14-22-18-16(8-5-10-20-18)19(23-14)24(2)13-15-7-3-4-9-17(15)25-12-6-11-21-25/h3-12H,13H2,1-2H3
• InChIKey: ICLWPFNAYUWLSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6452696
• LogD (pH = 7.4): 3.645373
• Log P: 3.6453743
• 摩尔折射率: 100.5572 cm^3
• 极化性: 37.757496 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.78
• LOG S: -4.22
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4