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

• ChemBase编号: 540717
• 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)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C23H27N5OS/c1-14-7-10-27(11-8-14)22(29)19-13-25-28(21(19)17-4-5-17)23-24-9-6-20(26-23)18-12-15(2)30-16(18)3/h6,9,12-14,17H,4-5,7-8,10-11H2,1-3H3
• InChIKey: ZCEKDXXFYRXXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-methylpiperidine-1-carbonyl)pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-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): 4.9782805
• LogD (pH = 7.4): 4.978287
• Log P: 4.9782877
• 摩尔折射率: 120.9181 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -7.24
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4