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

• ChemBase编号: 730106
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c2c(nc(n1)C)nccc2)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: Cc1nc(N(Cc2ccccc2CN2CCCC2)C)c2c(n1)nccc2
• InChI: InChI=1S/C21H25N5/c1-16-23-20-19(10-7-11-22-20)21(24-16)25(2)14-17-8-3-4-9-18(17)15-26-12-5-6-13-26/h3-4,7-11H,5-6,12-15H2,1-2H3
• InChIKey: RLWSDTZBEKNLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)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): 0.58523417
• LogD (pH = 7.4): 2.149034
• Log P: 3.9581258
• 摩尔折射率: 108.2792 cm^3
• 极化性: 40.692516 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -4.02
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5