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

• ChemBase编号: 755820
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H32N6O2/c1-2-22-21-23-12-16(13-24-21)20(29)26-10-7-18(8-11-26)27-9-3-4-15(14-27)19(28)25-17-5-6-17/h12-13,15,17-18H,2-11,14H2,1H3,(H,25,28)(H,22,23,24)
• InChIKey: SCRYWJSVTSKYLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.8
• LOG S: -2.75
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 114.0916 cm^3
• 极化性: 42.552868 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.131823
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3647761
• LogD (pH = 7.4): -2.0082023
• Log P: -0.0057777935