4-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 631582
• 分子式: C20H18F3N5O2
• 平均质量: 417.3844296
• 单一同位素质量: 417.1412595
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N5O2/c21-20(22,23)13-6-7-16(24-10-13)27-8-3-4-14(12-27)26-18(29)15-11-25-17-5-1-2-9-28(17)19(15)30/h1-2,5-7,9-11,14H,3-4,8,12H2,(H,26,29)
• InChIKey: DNVODYNTYZVGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 4-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 4-oxo-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.437267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9839709
• LogD (pH = 7.4): 2.1689963
• Log P: 2.1720057
• 摩尔折射率: 105.5814 cm^3
• 极化性: 37.755875 Å^3
• 极化表面积: 77.9 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: 2.02
• LOG S: -5.67
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3