1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 318701
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(C(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)Cc2ccccc2)nnnc1
• Canonical SMILES: O=C(C(n1cnnn1)Cc1ccccc1)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H22N8O/c1-25(2)18-15-8-9-26(11-16(15)20-12-21-18)19(28)17(27-13-22-23-24-27)10-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3
• InChIKey: NJEHPIGKIWZSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenyl-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: N,N-dimethyl-7-[3-phenyl-2-(1H-tetrazol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3001635
• LogD (pH = 7.4): 1.3207506
• Log P: 1.3210196
• 摩尔折射率: 119.1541 cm^3
• 极化性: 39.160954 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5