N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 764884
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(ncc(C(=O)NCCN2CC(C(=O)N)CCC2)cn1)N1CCCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C17H26N6O2/c18-15(24)13-4-3-6-22(12-13)9-5-19-16(25)14-10-20-17(21-11-14)23-7-1-2-8-23/h10-11,13H,1-9,12H2,(H2,18,24)(H,19,25)
• InChIKey: RYXNYHLZSLJREV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.686118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7704203
• LogD (pH = 7.4): -1.0004601
• Log P: -0.24260083
• 摩尔折射率: 96.6822 cm^3
• 极化性: 35.931877 Å^3
• 极化表面积: 104.45 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: -0.35
• LOG S: -2.74
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6