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

• ChemBase编号: 392572
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C23H27N5OS/c1-14-5-4-10-27(13-14)22(29)19-12-25-28(21(19)17-6-7-17)23-24-9-8-20(26-23)18-11-15(2)30-16(18)3/h8-9,11-12,14,17H,4-7,10,13H2,1-3H3
• InChIKey: KTSQGJDKLRZBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(3-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(3-methylpiperidine-1-carbonyl)pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(3-methyl-1-piperidinyl)carbonyl]-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): 5.0562344
• LogD (pH = 7.4): 5.056241
• Log P: 5.056241
• 摩尔折射率: 120.8411 cm^3
• 极化性: 45.960693 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -6.81
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4