5-methyl-2-[5-methyl-4-(3-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 644083
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C20H23N5OS/c1-13-6-4-8-24(12-13)19(26)16-11-22-25(15(16)3)20-21-10-14(2)18(23-20)17-7-5-9-27-17/h5,7,9-11,13H,4,6,8,12H2,1-3H3
• InChIKey: DLUJIUAHIOMYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[5-methyl-4-(3-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-methyl-2-[5-methyl-4-(3-methylpiperidine-1-carbonyl)pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• 别名: 5-methyl-2-{5-methyl-4-[(3-methyl-1-piperidinyl)carbonyl]-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8508687
• LogD (pH = 7.4): 3.8508778
• Log P: 3.8508778
• 摩尔折射率: 108.3604 cm^3
• 极化性: 41.256737 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.71
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3