2-methyl-7-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 525783
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(c(C(=O)N3Cc4c(c(=O)[nH]c(n4)C)CC3)cc(n2)C)cnn1C(C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCc3c(C2)nc([nH]c3=O)C)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C19H22N6O2/c1-10(2)25-17-15(8-20-25)14(7-11(3)21-17)19(27)24-6-5-13-16(9-24)22-12(4)23-18(13)26/h7-8,10H,5-6,9H2,1-4H3,(H,22,23,26)
• InChIKey: WCVCBQQJUZLVBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl}-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14089517
• LogD (pH = 7.4): -0.14655446
• Log P: -0.14080758
• 摩尔折射率: 112.7922 cm^3
• 极化性: 38.12384 Å^3
• 极化表面积: 92.48 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: 1
• Log P: 0.32
• LOG S: -3.46
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 2