methyl 6-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridine-2-carboxylate

• ChemBase编号: 425011
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(C(=O)OC)cccc1CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: COC(=O)c1cccc(n1)CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-8-9-19-16(10-13)11-14(2)21(3)12-15-6-5-7-17(20-15)18(22)23-4/h5-10,14H,11-12H2,1-4H3
• InChIKey: QYAQDNWWPJOSSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridine-2-carboxylate
• 别名: methyl 6-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5826112
• LogD (pH = 7.4): 2.2985454
• Log P: 2.723051
• 摩尔折射率: 89.6678 cm^3
• 极化性: 34.969208 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.61
• LOG S: -0.55
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7