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

• ChemBase编号: 377035
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC)CC
• InChI: InChI=1S/C26H32N6O2/c1-4-30(5-2)19-13-15-31(17-19)25(33)21-16-28-32(24(21)18-10-11-18)26-27-14-12-22(29-26)20-8-6-7-9-23(20)34-3/h6-9,12,14,16,18-19H,4-5,10-11,13,15,17H2,1-3H3
• InChIKey: PRFVGELRDCFHPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.053131197
• LogD (pH = 7.4): 1.3361427
• Log P: 3.2915297
• 摩尔折射率: 133.5552 cm^3
• 极化性: 51.514095 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.93
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4