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

• ChemBase编号: 542702
• 分子式: C17H19N9O
• 平均质量: 365.39246
• 单一同位素质量: 365.17125627
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)Cn1nnnc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)Cn1cnnn1
• InChI: InChI=1S/C17H19N9O/c1-24(2)17-13-5-8-25(15(27)10-26-11-19-22-23-26)9-14(13)20-16(21-17)12-3-6-18-7-4-12/h3-4,6-7,11H,5,8-10H2,1-2H3
• InChIKey: LAQBTKVCOADSGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.39926073
• LogD (pH = 7.4): 0.42668465
• Log P: 0.4270449
• 摩尔折射率: 123.2954 cm^3
• 极化性: 37.1186 Å^3
• 极化表面积: 105.82 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: 7
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.13
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4