2,2-dimethyl-N-[3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-2-yl]propanamide

• ChemBase编号: 855804
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N(c1c(CN(C(Cc2nccc(c2)C)C)C)cccn1)C(=O)C(C)(C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cccnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C21H30N4O/c1-15-9-11-22-18(12-15)13-16(2)25(6)14-17-8-7-10-23-19(17)24-20(26)21(3,4)5/h7-12,16H,13-14H2,1-6H3,(H,23,24,26)
• InChIKey: LFCKXVPHIRPJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-2-yl]propanamide
• IUPAC传统名: 2,2-dimethyl-N-[3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-2-yl]propanamide
• 别名: 2,2-dimethyl-N-[3-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)pyridin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.8509445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4933962
• LogD (pH = 7.4): 3.3015728
• Log P: 4.0839562
• 摩尔折射率: 107.4156 cm^3
• 极化性: 40.95854 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.47
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7