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

• ChemBase编号: 521019
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: n1c([nH]nc1C)SCC(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H21N7O2S/c1-11-19-16(21-20-11)26-9-14(24)23-3-2-12-13(8-23)17-10-18-15(12)22-4-6-25-7-5-22/h10H,2-9H2,1H3,(H,19,20,21)
• InChIKey: LRCNBZJAXAOSSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308723
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.77601916
• LogD (pH = 7.4): 0.74427956
• Log P: 0.7935246
• 摩尔折射率: 101.5048 cm^3
• 极化性: 37.13041 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.85
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 4