2-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine

• ChemBase编号: 738590
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C25H30N6O2/c1-17(2)29-11-13-30(14-12-29)24(32)21-16-27-31(23(21)18-7-8-18)25-26-10-9-22(28-25)19-5-4-6-20(15-19)33-3/h4-6,9-10,15-18H,7-8,11-14H2,1-3H3
• InChIKey: GTRHJZQPNANFPT-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-(3-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-isopropylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-isopropyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.479003
• LogD (pH = 7.4): 2.998101
• Log P: 3.23157
• 摩尔折射率: 128.6898 cm^3
• 极化性: 49.667645 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: 3.41
• LOG S: -4.06
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4