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

• ChemBase编号: 447341
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c20-17(25)14-7-4-10-24(12-14)19-15-8-9-21-11-16(15)22-18(23-19)13-5-2-1-3-6-13/h1-3,5-6,14,21H,4,7-12H2,(H2,20,25)
• InChIKey: MKUACPBPKRMJFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.04739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19749688
• LogD (pH = 7.4): 1.5578947
• Log P: 2.3538926
• 摩尔折射率: 108.961 cm^3
• 极化性: 37.718384 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3