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

• ChemBase编号: 658360
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N1C(CC)CCCC1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C23H29N5O2S/c1-5-17-8-6-7-11-27(17)22(29)19-13-25-28(21(19)14-30-4)23-24-10-9-20(26-23)18-12-15(2)31-16(18)3/h9-10,12-13,17H,5-8,11,14H2,1-4H3
• InChIKey: KMPOIVWPTAEHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylthiophen-3-yl)-2-[4-(2-ethylpiperidine-1-carbonyl)-5-(methoxymethyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(2,5-dimethylthiophen-3-yl)-2-[4-(2-ethylpiperidine-1-carbonyl)-5-(methoxymethyl)pyrazol-1-yl]pyrimidine
• 别名: 4-(2,5-dimethyl-3-thienyl)-2-[4-[(2-ethyl-1-piperidinyl)carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8028116
• LogD (pH = 7.4): 4.802813
• Log P: 4.802813
• 摩尔折射率: 124.4138 cm^3
• 极化性: 47.46019 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.43
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4