N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 480169
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-23-12-17(18(24-14)15-6-3-2-4-7-15)20(27)22-9-11-25-10-5-8-16(13-25)19(21)26/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H2,21,26)(H,22,27)
• InChIKey: SWELKKTTXYKINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.011058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6642408
• LogD (pH = 7.4): 0.12736693
• Log P: 1.0249453
• 摩尔折射率: 104.1552 cm^3
• 极化性: 40.830322 Å^3
• 极化表面积: 101.21 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.93
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6