{5-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 648383
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c12c(n(nc1CO)C)CCN(c1nc(nc3c1CCNC3)N(C)C)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1nc(nc2c1CCNC2)N(C)C)C
• InChI: InChI=1S/C17H25N7O/c1-22(2)17-19-13-8-18-6-4-11(13)16(20-17)24-7-5-15-12(9-24)14(10-25)21-23(15)3/h18,25H,4-10H2,1-3H3
• InChIKey: LMWJZTSCCCJWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {5-[2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -1.54

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.012319
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9076394
• LogD (pH = 7.4): -0.1843099
• Log P: 0.41641942
• 摩尔折射率: 110.9816 cm^3
• 极化性: 36.093975 Å^3
• 极化表面积: 82.34 Å^2