5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 426357
• 分子式: C27H28N6O3
• 平均质量: 484.54962
• 单一同位素质量: 484.22228879
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CCc1ccccn1)C)OC
• InChI: InChI=1S/C27H28N6O3/c1-32(15-12-19-6-4-5-13-28-19)26(34)22-17-30-33(25(22)18-7-8-18)27-29-14-11-23(31-27)21-16-20(35-2)9-10-24(21)36-3/h4-6,9-11,13-14,16-18H,7-8,12,15H2,1-3H3
• InChIKey: HKNWGFICJUHRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2347019
• LogD (pH = 7.4): 3.278097
• Log P: 3.2786815
• 摩尔折射率: 136.5684 cm^3
• 极化性: 52.719025 Å^3
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.06
• LOG S: -5.47
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 7