N-cyclopropyl-1-{1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 733754
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(c(C(C)C)cncn1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncncc1C(C)C)NC1CC1
• InChI: InChI=1S/C21H33N5O/c1-15(2)19-12-22-14-23-20(19)25-10-7-18(8-11-25)26-9-3-4-16(13-26)21(27)24-17-5-6-17/h12,14-18H,3-11,13H2,1-2H3,(H,24,27)
• InChIKey: KCVNMUWQLSNMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-isopropylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(5-isopropylpyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.523511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3473426
• LogD (pH = 7.4): 0.08017591
• Log P: 2.135368
• 摩尔折射率: 109.2643 cm^3
• 极化性: 41.45202 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.26
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5