N-cyclopropyl-1-(1-{4-[(propan-2-yl)amino]pyrimidin-2-yl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 583479
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)nccc1NC(C)C
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C21H34N6O/c1-15(2)23-19-7-10-22-21(25-19)26-12-8-18(9-13-26)27-11-3-4-16(14-27)20(28)24-17-5-6-17/h7,10,15-18H,3-6,8-9,11-14H2,1-2H3,(H,24,28)(H,22,23,25)
• InChIKey: KYUUZXVOMZPCTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.472908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6263607
• LogD (pH = 7.4): -0.25423247
• Log P: 1.8153062
• 摩尔折射率: 114.3807 cm^3
• 极化性: 42.671623 Å^3
• 极化表面积: 73.39 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.63
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6