2,6-dimethyl-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-4-carboxamide

• ChemBase编号: 828259
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)c2nc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCC1CCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C17H24N6O/c1-11-7-16(20-13(3)19-11)17(24)18-8-14-4-5-23(9-14)10-15-6-12(2)21-22-15/h6-7,14H,4-5,8-10H2,1-3H3,(H,18,24)(H,21,22)
• InChIKey: BTYNGTOHSMVPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.991496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9115419
• LogD (pH = 7.4): -0.17847218
• Log P: 0.35268545
• 摩尔折射率: 93.8796 cm^3
• 极化性: 34.929714 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.12
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5