N-{[1-(dimethylamino)cycloheptyl]methyl}pyrimidin-4-amine

• ChemBase编号: 509000
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: n1c(NCC2(N(C)C)CCCCCC2)ccnc1
• Canonical SMILES: CN(C1(CCCCCC1)CNc1ccncn1)C
• InChI: InChI=1S/C14H24N4/c1-18(2)14(8-5-3-4-6-9-14)11-16-13-7-10-15-12-17-13/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,15,16,17)
• InChIKey: NQNNWAPPAGZIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cycloheptyl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-{[1-(dimethylamino)cycloheptyl]methyl}pyrimidin-4-amine
• 别名: N-{[1-(dimethylamino)cycloheptyl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.401102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3489109
• LogD (pH = 7.4): -0.12061814
• Log P: 2.3032236
• 摩尔折射率: 76.7535 cm^3
• 极化性: 28.891361 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -1.7
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4