N-(pyridin-2-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxamide

• ChemBase编号: 567361
• 分子式: C18H21F3N6O
• 平均质量: 394.3941496
• 单一同位素质量: 394.17289398
• SMILES: c1(N2CC(C(=O)NCc3ncccc3)NCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C(C1NCCN(C1)c1nccc(n1)CCC(F)(F)F)NCc1ccccn1
• InChI: InChI=1S/C18H21F3N6O/c19-18(20,21)6-4-13-5-8-24-17(26-13)27-10-9-23-15(12-27)16(28)25-11-14-3-1-2-7-22-14/h1-3,5,7-8,15,23H,4,6,9-12H2,(H,25,28)
• InChIKey: OVSPARBOMFPPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-2-carboxamide
• 别名: N-(2-pyridinylmethyl)-4-[4-(3,3,3-trifluoropropyl)-2-pyrimidinyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.427194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2986608
• LogD (pH = 7.4): 1.2301611
• Log P: 1.4622189
• 摩尔折射率: 96.9373 cm^3
• 极化性: 36.18844 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.48
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7