7-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 423867
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C15H18N6O2/c1-20-4-3-11-10(6-20)13(19-18-11)15(23)21-5-2-9-12(7-21)16-8-17-14(9)22/h8H,2-7H2,1H3,(H,18,19)(H,16,17,22)
• InChIKey: HXGQSXJXWTVXJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.250018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9032767
• LogD (pH = 7.4): -1.499769
• Log P: -1.3281678
• 摩尔折射率: 86.6716 cm^3
• 极化性: 31.257387 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.46
• LOG S: -0.7
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 1