N-(2-methoxyethyl)-1-{1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 420462
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C20H34N6O2/c1-15-13-18(21-2)24-20(23-15)25-10-6-17(7-11-25)26-9-4-5-16(14-26)19(27)22-8-12-28-3/h13,16-17H,4-12,14H2,1-3H3,(H,22,27)(H,21,23,24)
• InChIKey: PDXYFIJAWCBENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.50485
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3941307
• LogD (pH = 7.4): -1.7896776
• Log P: 0.6607533
• 摩尔折射率: 113.6371 cm^3
• 极化性: 42.185444 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.12
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7