1-(2-methyl-7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine

• ChemBase编号: 635962
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1cc3n(nnn3)cc1)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H20N8O/c1-12-19-15-11-25(8-5-14(15)17(20-12)24-6-2-3-7-24)18(27)13-4-9-26-16(10-13)21-22-23-26/h4,9-10H,2-3,5-8,11H2,1H3
• InChIKey: XTQFZFQNNCIQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine
• IUPAC传统名: 1-(2-methyl-7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine
• 别名: 2-methyl-4-pyrrolidin-1-yl-7-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-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): 1.700715
• LogD (pH = 7.4): 1.8737305
• Log P: 1.8764527
• 摩尔折射率: 113.9944 cm^3
• 极化性: 36.56272 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.44
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 2