N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 819817
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(CC1N=NC2=C1CCC2)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N(CC1N=NC2=C1CCC2)C)C
• InChI: InChI=1S/C19H22N6O2/c1-11-16(17(22-19(27)21-11)12-5-4-8-20-9-12)18(26)25(2)10-15-13-6-3-7-14(13)23-24-15/h4-5,8-9,15,17H,3,6-7,10H2,1-2H3,(H2,21,22,27)
• InChIKey: CQSFDPIDTFTQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,4-dimethyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N,6-dimethyl-2-oxo-4-pyridin-3-yl-N-(3,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.59951
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5495943
• LogD (pH = 7.4): -0.48658198
• Log P: -0.4856979
• 摩尔折射率: 101.5715 cm^3
• 极化性: 37.819347 Å^3
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.25
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 4