2-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 383742
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H27N5/c1-16-13-17(2)26-22-21(16)23(25-15-24-22)27-11-8-20(9-12-27)28-10-7-18-5-3-4-6-19(18)14-28/h3-6,13,15,20H,7-12,14H2,1-2H3
• InChIKey: ZCDPDUKMDGFDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 4-[4-(3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4318671
• LogD (pH = 7.4): 1.9974465
• Log P: 3.6708553
• 摩尔折射率: 115.9645 cm^3
• 极化性: 43.4902 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.59
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2