2-[5-cyclopropyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine

• ChemBase编号: 430118
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H23N5OS/c1-13-11-16(14(2)28-13)18-7-8-22-21(24-18)26-19(15-5-6-15)17(12-23-26)20(27)25-9-3-4-10-25/h7-8,11-12,15H,3-6,9-10H2,1-2H3
• InChIKey: GPALLALZQHNVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• 别名: 2-[5-cyclopropyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-1-yl]-4-(2,5-dimethyl-3-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.246693
• LogD (pH = 7.4): 4.2467
• Log P: 4.2467
• 摩尔折射率: 111.7685 cm^3
• 极化性: 42.27967 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.87
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4