1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 613979
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(N2CC(C(=O)N)CCC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-11-12(2)18-16(20-7-3-4-8-20)19-15(11)21-9-5-6-13(10-21)14(17)22/h13H,3-10H2,1-2H3,(H2,17,22)
• InChIKey: CAJNIEYXVUDXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• 别名: 1-[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.888597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38885823
• LogD (pH = 7.4): 1.715996
• Log P: 2.0117311
• 摩尔折射率: 89.0628 cm^3
• 极化性: 32.520325 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.59
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3