N-(1,4-dioxan-2-ylmethyl)-2-oxo-6-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 326769
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c12c(n[nH]c1CCN(C2)Cc1[nH]c(=O)c(cc1)C(=O)NCC1OCCOC1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1ccc(c(=O)[nH]1)C(=O)NCC1OCCOC1)C
• InChI: InChI=1S/C21H29N5O4/c1-13(2)19-17-11-26(6-5-18(17)24-25-19)10-14-3-4-16(21(28)23-14)20(27)22-9-15-12-29-7-8-30-15/h3-4,13,15H,5-12H2,1-2H3,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: RUUDLHIZMNTFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-oxo-6-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-6-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-6-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.16576
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3571286
• LogD (pH = 7.4): -0.25694257
• Log P: -0.1862236
• 摩尔折射率: 115.1067 cm^3
• 极化性: 42.83185 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.82
• LOG S: -2.84
• 极化表面积: 112.34 Å^2
• 可自由旋转的化学键: 6