2-cyclopropyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 377373
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(ncc(C(=O)NCC(N2CCC(CC2)C)c2ccc(cc2)C)cn1)C1CC1
• Canonical SMILES: CC1CCN(CC1)C(c1ccc(cc1)C)CNC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C23H30N4O/c1-16-3-5-18(6-4-16)21(27-11-9-17(2)10-12-27)15-26-23(28)20-13-24-22(25-14-20)19-7-8-19/h3-6,13-14,17,19,21H,7-12,15H2,1-2H3,(H,26,28)
• InChIKey: HZPVRIBIDKIORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.23
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.9691862
• LogD (pH = 7.4): 2.7608778
• Log P: 3.6736486
• 摩尔折射率: 112.7547 cm^3
• 极化性: 42.982685 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.144995
• 质子受体: 4