2-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 596250
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: [nH]1c(=O)c2c(nc1NCc1nc(cs1)c1ccccc1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCc2scc(n2)c2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C17H17N5OS/c23-16-12-6-7-18-8-13(12)21-17(22-16)19-9-15-20-14(10-24-15)11-4-2-1-3-5-11/h1-5,10,18H,6-9H2,(H2,19,21,22,23)
• InChIKey: ORYZSYNEESOMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.100433
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2499284
• LogD (pH = 7.4): 0.4647442
• Log P: 1.0696388
• 摩尔折射率: 93.2557 cm^3
• 极化性: 36.67927 Å^3
• 极化表面积: 78.41 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: 4
• 质子供体: 3
• Log P: 2.69
• LOG S: -3.97
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4