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

• ChemBase编号: 634260
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)cc(nc1NC)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1cc(C)nc(n1)NC
• InChI: InChI=1S/C20H34N6O2/c1-15-13-18(24-20(21-2)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: YPTRMQLVYWKGDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.24
• LOG S: -3.56
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 113.6371 cm^3
• 极化性: 42.185352 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
• Acid pKa: 15.592993
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.5088067
• LogD (pH = 7.4): -2.0400925
• Log P: 0.6607533