5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 588749
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C1CC1)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C25H32N6O2/c1-25(2,16-30(3)4)15-27-23(32)20-14-28-31(22(20)17-9-10-17)24-26-12-11-21(29-24)18-7-6-8-19(13-18)33-5/h6-8,11-14,17H,9-10,15-16H2,1-5H3,(H,27,32)
• InChIKey: MICSJMPIPWAMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.48389
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10670603
• LogD (pH = 7.4): 1.5242846
• Log P: 3.4376707
• 摩尔折射率: 130.2194 cm^3
• 极化性: 50.398438 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.9
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7