N-(1,4-dioxan-2-ylmethyl)-6-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 860208
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1n[nH]c2c1CCCC2)C)C(=O)NCC1OCCOC1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1COCCO1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H29N5O4/c1-26(12-19-16-4-2-3-5-18(16)24-25-19)11-14-6-7-17(21(28)23-14)20(27)22-10-15-13-29-8-9-30-15/h6-7,15H,2-5,8-13H2,1H3,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: REQRUCHENGGVSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.166998
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6792858
• LogD (pH = 7.4): -0.015710624
• Log P: 0.005515699
• 摩尔折射率: 115.0078 cm^3
• 极化性: 42.835533 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.56
• LOG S: -3.06
• 极化表面积: 112.34 Å^2
• 可自由旋转的化学键: 7