1-[4-({2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 500165
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: n1(c(nnc1C)SCCNc1c2c(nc(n1)C)CN(C(=O)C)CC2)CC
• Canonical SMILES: CCn1c(SCCNc2nc(C)nc3c2CCN(C3)C(=O)C)nnc1C
• InChI: InChI=1S/C17H25N7OS/c1-5-24-12(3)21-22-17(24)26-9-7-18-16-14-6-8-23(13(4)25)10-15(14)19-11(2)20-16/h5-10H2,1-4H3,(H,18,19,20)
• InChIKey: GEDBESBEGMQQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-({2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.737253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39396617
• LogD (pH = 7.4): 0.6055046
• Log P: 0.6089962
• 摩尔折射率: 107.2367 cm^3
• 极化性: 38.80933 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 1.21
• LOG S: -2.97
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6