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

• ChemBase编号: 642970
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H32N6O/c1-2-21-18-7-10-22-20(24-18)25-12-8-17(9-13-25)26-11-3-4-15(14-26)19(27)23-16-5-6-16/h7,10,15-17H,2-6,8-9,11-14H2,1H3,(H,23,27)(H,21,22,24)
• InChIKey: AYGULAPQJMBJLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.472994
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0550616
• LogD (pH = 7.4): -0.6759945
• Log P: 1.3987311
• 摩尔折射率: 109.9619 cm^3
• 极化性: 40.832005 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: 2.71
• LOG S: -4.23
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6