N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 522583
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nc(sc1)c1ncccn1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H22N6OS/c1-12-15(13(2)24(3)23-12)5-6-16(25)19-10-7-14-11-26-18(22-14)17-20-8-4-9-21-17/h4,8-9,11H,5-7,10H2,1-3H3,(H,19,25)
• InChIKey: ROGUVJGCKZLSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.1061325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6598042
• LogD (pH = 7.4): 1.6622925
• Log P: 1.6623243
• 摩尔折射率: 133.3691 cm^3
• 极化性: 38.080666 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.71
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7