2-amino-N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-methylpropanamide

• ChemBase编号: 604927
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(nc(c(cn1)C(NC(=O)C(N)(C)C)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(C(N)(C)C)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C18H31N5O/c1-13(21-16(24)18(3,4)19)15-12-20-17(22-14(15)2)23-10-8-6-5-7-9-11-23/h12-13H,5-11,19H2,1-4H3,(H,21,24)
• InChIKey: GYKNGHKFLVPDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-methylpropanamide
• IUPAC传统名: 2-amino-N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-methylpropanamide
• 别名: 2-amino-N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]-2-methylpropanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.6460918
• LogD (pH = 7.4): 0.88673306
• Log P: 2.1460292
• 摩尔折射率: 97.9353 cm^3
• 极化性: 37.38362 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.81653
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 2.53
• LOG S: -3.79
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4