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

• ChemBase编号: 853550
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C26H32N6O3/c1-4-31-13-5-6-18(31)15-28-25(33)21-16-29-32(24(21)17-7-8-17)26-27-12-11-22(30-26)20-14-19(34-2)9-10-23(20)35-3/h9-12,14,16-18H,4-8,13,15H2,1-3H3,(H,28,33)
• InChIKey: YDAUKVVZLHLXMD-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-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.470345
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.19949688
• LogD (pH = 7.4): 1.9515946
• Log P: 3.0707371
• 摩尔折射率: 135.0177 cm^3
• 极化性: 52.18908 Å^3
• 极化表面积: 94.4 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: 1
• Log P: 2.86
• LOG S: -4.92
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6