1-(2-amino-4-methylpyrimidine-5-carbonyl)-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 477486
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)C)c(nc(nc1)N)C
• Canonical SMILES: N#CC1(C)CCN(CC1)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C13H17N5O/c1-9-10(7-16-12(15)17-9)11(19)18-5-3-13(2,8-14)4-6-18/h7H,3-6H2,1-2H3,(H2,15,16,17)
• InChIKey: JNAXEGVNEKJGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-4-methylpyrimidine-5-carbonyl)-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(2-amino-4-methylpyrimidine-5-carbonyl)-4-methylpiperidine-4-carbonitrile
• 别名: 1-[(2-amino-4-methylpyrimidin-5-yl)carbonyl]-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.993822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.014022246
• LogD (pH = 7.4): 0.01600657
• Log P: 0.016031932
• 摩尔折射率: 72.6942 cm^3
• 极化性: 26.324831 Å^3
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.12
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 1