1-[2-(methylamino)pyrimidine-5-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 685471
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CCC(C(=O)NCCc2ccccc2)CC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-21-20-23-13-17(14-24-20)19(27)25-11-8-16(9-12-25)18(26)22-10-7-15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: AXTHWEVAJGSQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyrimidine-5-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(methylamino)pyrimidine-5-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-N-(2-phenylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0917225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0021764
• LogD (pH = 7.4): 1.0022693
• Log P: 1.0022705
• 摩尔折射率: 106.2023 cm^3
• 极化性: 39.17217 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.04
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6