N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 335135
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(CNC(=O)C2OCCOC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C1COCCO1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H24N4O3/c1-23(10-7-16-6-2-3-8-20-16)18-15(5-4-9-21-18)13-22-19(24)17-14-25-11-12-26-17/h2-6,8-9,17H,7,10-14H2,1H3,(H,22,24)
• InChIKey: OGVBYKFWOKZQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,4-dioxane-2-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.552816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08241538
• LogD (pH = 7.4): 1.0168983
• Log P: 1.0473094
• 摩尔折射率: 98.4665 cm^3
• 极化性: 37.63861 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.07
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7