6-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 521409
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(C)(C)C)C)C(=O)NCC1OCCOC1
• Canonical SMILES: CN(CC(C)(C)C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C18H29N3O4/c1-18(2,3)12-21(4)10-13-5-6-15(17(23)20-13)16(22)19-9-14-11-24-7-8-25-14/h5-6,14H,7-12H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: XRMPASVWNKYFHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.189285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.547999
• LogD (pH = 7.4): -0.79323864
• Log P: 0.15857883
• 摩尔折射率: 97.8586 cm^3
• 极化性: 37.2944 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.6
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 7