N-[2-({5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazol-4-yl}formamido)ethyl]acetamide

• ChemBase编号: 385417
• 分子式: C21H24N6O2S
• 平均质量: 424.51926
• 单一同位素质量: 424.16814504
• SMILES: n1(c(c(cn1)C(=O)NCCNC(=O)C)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CC(=O)NCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C21H24N6O2S/c1-12-10-16(13(2)30-12)18-6-7-24-21(26-18)27-19(15-4-5-15)17(11-25-27)20(29)23-9-8-22-14(3)28/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,22,28)(H,23,29)
• InChIKey: WMLRRXQUAKRZNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazol-4-yl}formamido)ethyl]acetamide
• IUPAC传统名: N-[2-({5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl}formamido)ethyl]acetamide
• 别名: N-[2-(acetylamino)ethyl]-5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.465324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6390822
• LogD (pH = 7.4): 2.6390886
• Log P: 2.639089
• 摩尔折射率: 116.7244 cm^3
• 极化性: 44.237865 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -5.79
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7