N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 334868
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCc2c(nns2)C)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NCc1snnc1C
• InChI: InChI=1S/C17H17N7OS/c1-11-15(26-23-22-11)8-19-16-13-4-6-24(9-14(13)20-10-21-16)17(25)12-3-2-5-18-7-12/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,19,20,21)
• InChIKey: FOAZVPKUEKCWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.369259
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5937261
• LogD (pH = 7.4): 0.61980504
• Log P: 0.62014496
• 摩尔折射率: 100.6307 cm^3
• 极化性: 36.192375 Å^3
• 极化表面积: 96.79 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: 0.04
• LOG S: -3.22
• 极化表面积: 96.79 Å^2
• 可自由旋转的化学键: 4