3-(1H-imidazol-1-ylmethyl)-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 485785
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCCC(C2)Cn2cncc2)c2c(n1)CNCC2
• InChI: InChI=1S/C22H26N6/c1-2-6-18(7-3-1)21-25-20-13-23-9-8-19(20)22(26-21)28-11-4-5-17(15-28)14-27-12-10-24-16-27/h1-3,6-7,10,12,16-17,23H,4-5,8-9,11,13-15H2
• InChIKey: JMRUTZCLDNZYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine
• 别名: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.091615245
• LogD (pH = 7.4): 2.4214582
• Log P: 3.2932873
• 摩尔折射率: 123.0026 cm^3
• 极化性: 42.850372 Å^3
• 极化表面积: 58.87 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: 1.45
• LOG S: -2.16
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4