4-{7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 434040
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C16H19N5O2S2/c1-24-16-19-13(9-25-16)15(22)21-3-2-11-12(8-21)17-10-18-14(11)20-4-6-23-7-5-20/h9-10H,2-8H2,1H3
• InChIKey: ICEGRMLGAFDYGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• 别名: 7-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0178528
• LogD (pH = 7.4): 2.0344567
• Log P: 2.0346725
• 摩尔折射率: 99.8793 cm^3
• 极化性: 37.02216 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.86
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3