1-{5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 760512
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C27H34N6O3/c1-5-31(6-2)19-12-14-32(17-19)26(34)22-16-29-33(25(22)18-7-8-18)27-28-13-11-23(30-27)21-15-20(35-3)9-10-24(21)36-4/h9-11,13,15-16,18-19H,5-8,12,14,17H2,1-4H3
• InChIKey: IWBAWPAAYHPJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-({5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.21080245
• LogD (pH = 7.4): 1.1784714
• Log P: 3.1338584
• 摩尔折射率: 140.0184 cm^3
• 极化性: 54.03025 Å^3
• 极化表面积: 85.61 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: 3.04
• LOG S: -3.7
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4