N-ethyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 626621
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H24N6O/c1-3-19-18-21-11-15(12-22-18)17(25)24-9-7-23(8-10-24)13-16-14(2)5-4-6-20-16/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,19,21,22)
• InChIKey: MTFQYCHSWPENHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.320186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41651025
• LogD (pH = 7.4): 0.7970439
• Log P: 0.8049135
• 摩尔折射率: 99.5073 cm^3
• 极化性: 36.66613 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -1.17
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5