2,6-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-4-carboxamide

• ChemBase编号: 496833
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(CNC(=O)c2nc(nc(c2)C)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H24N6O/c1-15-13-19(26-16(2)25-15)21(28)24-14-17-7-6-11-23-20(17)27(3)12-9-18-8-4-5-10-22-18/h4-8,10-11,13H,9,12,14H2,1-3H3,(H,24,28)
• InChIKey: XVLFDPFXYKGENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.037997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.330988
• LogD (pH = 7.4): 2.2879107
• Log P: 2.318641
• 摩尔折射率: 109.372 cm^3
• 极化性: 40.725784 Å^3
• 极化表面积: 83.9 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: 1
• Log P: 2.46
• LOG S: -4.96
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7