2-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2-methoxyphenyl)pyrimidine

• ChemBase编号: 641889
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C25H30N6O2/c1-17(2)29-12-14-30(15-13-29)24(32)20-16-27-31(23(20)18-8-9-18)25-26-11-10-21(28-25)19-6-4-5-7-22(19)33-3/h4-7,10-11,16-18H,8-9,12-15H2,1-3H3
• InChIKey: SMZZVDGGQZTWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-isopropylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-isopropyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(2-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4790031
• LogD (pH = 7.4): 2.998101
• Log P: 3.23157
• 摩尔折射率: 128.6898 cm^3
• 极化性: 49.671383 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.04
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4