N-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 537007
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cnc(nc3)NC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H32N6O2/c1-22-21-23-13-17(14-24-21)20(29)26-11-6-18(7-12-26)27-10-4-5-16(15-27)19(28)25-8-2-3-9-25/h13-14,16,18H,2-12,15H2,1H3,(H,22,23,24)
• InChIKey: OPBGXKPSNNHSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-methyl-5-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.818963
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5700514
• LogD (pH = 7.4): -2.24512
• Log P: -0.19867675
• 摩尔折射率: 114.5695 cm^3
• 极化性: 42.552933 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -3.02
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4