N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-cyclopropyl-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 759808
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C17H25N5O2/c1-11-14(9-20-16(21-11)12-4-5-12)17(24)19-6-8-22-7-2-3-13(10-22)15(18)23/h9,12-13H,2-8,10H2,1H3,(H2,18,23)(H,19,24)
• InChIKey: VDQGDOPCGABHRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.540577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6277144
• LogD (pH = 7.4): -0.8467574
• Log P: -0.10319715
• 摩尔折射率: 91.3817 cm^3
• 极化性: 34.628197 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: -1.08
• LOG S: -2.0
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6