N-{1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 490666
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C16H25N5O/c1-11-18-15(13-3-6-17-7-4-13)9-16(19-11)21-8-5-14(10-21)20-12(2)22/h9,13-14,17H,3-8,10H2,1-2H3,(H,20,22)
• InChIKey: UBSPIXNEQXSUIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7998884
• LogD (pH = 7.4): -1.858497
• Log P: 0.6390572
• 摩尔折射率: 87.0721 cm^3
• 极化性: 32.900593 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: 0.13
• LOG S: -2.83
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3