3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

• ChemBase编号: 405560
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(CCc1c(ncs1)C)C)C)ncn2
• Canonical SMILES: CN(C(=O)CCc1c(C)nc2n(c1C)ncn2)CCc1scnc1C
• InChI: InChI=1S/C17H22N6OS/c1-11-14(13(3)23-17(21-11)18-9-20-23)5-6-16(24)22(4)8-7-15-12(2)19-10-25-15/h9-10H,5-8H2,1-4H3
• InChIKey: JRQMOSQDOYQKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2016181
• LogD (pH = 7.4): 1.2019432
• Log P: 1.2019472
• 摩尔折射率: 109.9323 cm^3
• 极化性: 36.473984 Å^3
• 极化表面积: 76.28 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.13
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 6