4-{4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase编号: 728305
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N1CC(n2nccc2)C1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(N2CC(C2)n2cccn2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H21N7O/c21-18(28)13-2-4-14(5-3-13)19-24-17-10-22-8-6-16(17)20(25-19)26-11-15(12-26)27-9-1-7-23-27/h1-5,7,9,15,22H,6,8,10-12H2,(H2,21,28)
• InChIKey: OPZYDMXKWJIWFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997636
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.80414635
• LogD (pH = 7.4): 0.9512096
• Log P: 1.7441763
• 摩尔折射率: 128.6829 cm^3
• 极化性: 40.142216 Å^3
• 极化表面积: 101.96 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: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.85
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4