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

• ChemBase编号: 352118
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(nc(cc1N1CC(C(=O)NC)CC1)C)N1CCCCC1
• Canonical SMILES: CNC(=O)C1CCN(C1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C16H25N5O/c1-12-10-14(21-9-6-13(11-21)15(22)17-2)19-16(18-12)20-7-4-3-5-8-20/h10,13H,3-9,11H2,1-2H3,(H,17,22)
• InChIKey: XHPVQNMZPHBYCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.00969194
• LogD (pH = 7.4): 1.2900311
• Log P: 1.7219859
• 摩尔折射率: 88.9183 cm^3
• 极化性: 32.59584 Å^3
• 极化表面积: 61.36 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: 2.31
• LOG S: -3.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3