2-methoxy-6-(propan-2-yl)-3-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 389476
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN1CCC(c2n[nH]cc2)CC1)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN1CCC(CC1)c1cc[nH]n1)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)25-12-18-16(20(25)26)10-15(19(22-18)27-3)11-24-8-5-14(6-9-24)17-4-7-21-23-17/h4,7,10,13-14H,5-6,8-9,11-12H2,1-3H3,(H,21,23)
• InChIKey: FYODLJMFWKUEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-(propan-2-yl)-3-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-isopropyl-2-methoxy-3-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-isopropyl-2-methoxy-3-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.969331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10247785
• LogD (pH = 7.4): 1.5543098
• Log P: 1.7430874
• 摩尔折射率: 105.3672 cm^3
• 极化性: 39.594112 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.59
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5