N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 568528
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(nc1)N1CCCC1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)N1CCCC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C17H24N6O/c1-13(2)23-12-14(8-20-23)11-21(3)16(24)15-9-18-17(19-10-15)22-6-4-5-7-22/h8-10,12-13H,4-7,11H2,1-3H3
• InChIKey: WZRBGYFKEBLHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4659456
• LogD (pH = 7.4): 1.4660698
• Log P: 1.4660714
• 摩尔折射率: 106.1931 cm^3
• 极化性: 34.69552 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.34
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5