N-methyl-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 826404
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(N2CC(C(=O)NC)CC2)nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: CNC(=O)C1CCN(C1)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C16H25N5O/c1-11-19-14(12-3-6-18-7-4-12)9-15(20-11)21-8-5-13(10-21)16(22)17-2/h9,12-13,18H,3-8,10H2,1-2H3,(H,17,22)
• InChIKey: MPLNAZJGFQZMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
• 别名: N-methyl-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.384704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6127117
• LogD (pH = 7.4): -1.669775
• Log P: 0.82783526
• 摩尔折射率: 87.4577 cm^3
• 极化性: 32.90061 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.07
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3