N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 786062
• 分子式: C17H20N8S
• 平均质量: 368.4593
• 单一同位素质量: 368.15316368
• SMILES: c1(n(nnn1)C)SCCNc1nc(nc2c1CCNC2)c1ccccc1
• Canonical SMILES: Cn1nnnc1SCCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C17H20N8S/c1-25-17(22-23-24-25)26-10-9-19-16-13-7-8-18-11-14(13)20-15(21-16)12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3,(H,19,20,21)
• InChIKey: HCPYKTVBSXBHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.811275
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.037596617
• LogD (pH = 7.4): 1.7179267
• Log P: 2.51909
• 摩尔折射率: 128.6771 cm^3
• 极化性: 39.369762 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.66
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6