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

• ChemBase编号: 444764
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12c(n(nc1CO)C)CCN(c1c3c(ncn1)CNCC3)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1ncnc2c1CCNC2)C
• InChI: InChI=1S/C15H20N6O/c1-20-14-3-5-21(7-11(14)13(8-22)19-20)15-10-2-4-16-6-12(10)17-9-18-15/h9,16,22H,2-8H2,1H3
• InChIKey: ZRGKKAPSUDJIEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012319
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6515088
• LogD (pH = 7.4): -0.9362738
• Log P: -0.37041047
• 摩尔折射率: 96.607 cm^3
• 极化性: 31.27194 Å^3
• 极化表面积: 79.1 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: 5
• 质子供体: 2
• Log P: -1.96
• LOG S: -0.02
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 2