3-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 408693
• 分子式: C17H12N4OS
• 平均质量: 320.36838
• 单一同位素质量: 320.07318202
• SMILES: n1(c(=O)c2c(nc1)cncc2)Cc1c(ncs1)c1ccccc1
• Canonical SMILES: O=c1n(cnc2c1ccnc2)Cc1scnc1c1ccccc1
• InChI: InChI=1S/C17H12N4OS/c22-17-13-6-7-18-8-14(13)19-10-21(17)9-15-16(20-11-23-15)12-4-2-1-3-5-12/h1-8,10-11H,9H2
• InChIKey: ANUHSGOSRLZCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 3-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[3,4-d]pyrimidin-4-one
• 别名: 3-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2790167
• LogD (pH = 7.4): 2.27952
• Log P: 2.2795265
• 摩尔折射率: 90.0085 cm^3
• 极化性: 34.238632 Å^3
• 极化表面积: 58.45 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.69
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3