N-methyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 828929
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(ncc(CN2C(C(=O)NC)CCCC2)cn1)N1CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-17-15(22)14-6-2-3-9-21(14)12-13-10-18-16(19-11-13)20-7-4-5-8-20/h10-11,14H,2-9,12H2,1H3,(H,17,22)
• InChIKey: DQGQCZFIQAUQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: N-methyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidine-2-carboxamide
• 别名: N-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.994529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10615647
• LogD (pH = 7.4): 1.0577236
• Log P: 1.1407988
• 摩尔折射率: 87.8714 cm^3
• 极化性: 33.054783 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.79
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4