N-cyclopropyl-1-{1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 361220
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H30N6O2/c1-21-20-22-11-15(12-23-20)19(28)25-9-6-17(7-10-25)26-8-2-3-14(13-26)18(27)24-16-4-5-16/h11-12,14,16-17H,2-10,13H2,1H3,(H,24,27)(H,21,22,23)
• InChIKey: DLAHXNXIAUZUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.383609
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.721649
• LogD (pH = 7.4): -2.3652122
• Log P: -0.36258575
• 摩尔折射率: 109.343 cm^3
• 极化性: 40.71705 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.33
• LOG S: -2.19
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5