5,7-dimethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 570338
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(N2CCCC2)CCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C19H27N5/c1-14-11-15(2)23-18-16(14)17(21-13-22-18)20-12-19(7-3-4-8-19)24-9-5-6-10-24/h11,13H,3-10,12H2,1-2H3,(H,20,21,22,23)
• InChIKey: XWHPOZGYBQYSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-[(1-pyrrolidin-1-ylcyclopentyl)methyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.901854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4983226
• LogD (pH = 7.4): 0.52486163
• Log P: 2.9473345
• 摩尔折射率: 100.2193 cm^3
• 极化性: 37.64373 Å^3
• 极化表面积: 53.94 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: 2.89
• LOG S: -3.03
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4