3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase编号: 315770
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1scnc1C
• InChI: InChI=1S/C18H23N5O2S/c1-13-16(26-12-21-13)2-3-17(24)23-5-4-14-15(10-23)19-11-20-18(14)22-6-8-25-9-7-22/h11-12H,2-10H2,1H3
• InChIKey: LTMUFPFSLKHXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 1.0077327
• LogD (pH = 7.4): 1.0246785
• Log P: 1.0248988
• 摩尔折射率: 101.2011 cm^3
• 极化性: 37.715836 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.92
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4