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

• ChemBase编号: 710997
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: c12c(nc(nc1CN(C(=O)CSc1nc(n[nH]1)CC)CC2)C)N(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C16H23N7OS/c1-5-13-19-16(21-20-13)25-9-14(24)23-7-6-11-12(8-23)17-10(2)18-15(11)22(3)4/h5-9H2,1-4H3,(H,19,20,21)
• InChIKey: WWGMPBRVLGCXHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.24677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.140517
• LogD (pH = 7.4): 2.2761042
• Log P: 2.3352828
• 摩尔折射率: 101.6816 cm^3
• 极化性: 37.043358 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.96
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5