1-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 790531
• 分子式: C22H31N7O
• 平均质量: 409.52784
• 单一同位素质量: 409.25900865
• SMILES: n1c(N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H31N7O/c1-23-20-7-11-25-22(27-20)28-13-8-19(9-14-28)29-12-4-5-17(16-29)21(30)26-15-18-6-2-3-10-24-18/h2-3,6-7,10-11,17,19H,4-5,8-9,12-16H2,1H3,(H,26,30)(H,23,25,27)
• InChIKey: MHDWITIOSMGFBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.051007
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.322189
• LogD (pH = 7.4): -0.9443619
• Log P: 1.1646312
• 摩尔折射率: 119.9356 cm^3
• 极化性: 44.72759 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.69
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6