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

• ChemBase编号: 608823
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CCn1nnnc1)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)CCn1cnnn1
• InChI: InChI=1S/C16H22N8O/c1-12-18-14-10-23(15(25)5-9-24-11-17-20-21-24)8-4-13(14)16(19-12)22-6-2-3-7-22/h11H,2-10H2,1H3
• InChIKey: KBPSIBXJMICKJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.20763688
• LogD (pH = 7.4): 0.38060406
• Log P: 0.38332626
• 摩尔折射率: 106.906 cm^3
• 极化性: 34.332138 Å^3
• 极化表面积: 92.93 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: 0
• Log P: -0.15
• LOG S: -2.88
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4