N-cyclopropyl-1-(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 645139
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H32N6O2/c27-11-7-21-18-12-19(23-14-22-18)25-9-5-17(6-10-25)26-8-1-2-15(13-26)20(28)24-16-3-4-16/h12,14-17,27H,1-11,13H2,(H,24,28)(H,21,22,23)
• InChIKey: LZMLIJFEGSTHBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.260176
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.40901
• LogD (pH = 7.4): -1.912468
• Log P: 0.2674927
• 摩尔折射率: 111.8731 cm^3
• 极化性: 41.464386 Å^3
• 极化表面积: 93.62 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: 3
• Log P: 0.95
• LOG S: -2.84
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 7