5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 413515
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C24H29N5O2S/c1-14-11-18(15(2)32-14)20-7-9-25-23(28-20)29-21(16-5-6-16)19(13-26-29)22(30)27-17-8-10-31-24(3,4)12-17/h7,9,11,13,16-17H,5-6,8,10,12H2,1-4H3,(H,27,30)
• InChIKey: YXWRNDYVXLVACG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.596052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.275557
• LogD (pH = 7.4): 4.2755637
• Log P: 4.275564
• 摩尔折射率: 126.8633 cm^3
• 极化性: 48.500477 Å^3
• 极化表面积: 81.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -7.5
• 极化表面积: 81.93 Å^2