N2,N4-dimethyl-N2-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 556704
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c(nccc1NC)N(CCN1C(C)CCCC1)C
• Canonical SMILES: CNc1ccnc(n1)N(CCN1CCCCC1C)C
• InChI: InChI=1S/C14H25N5/c1-12-6-4-5-9-19(12)11-10-18(3)14-16-8-7-13(15-2)17-14/h7-8,12H,4-6,9-11H2,1-3H3,(H,15,16,17)
• InChIKey: CQZPUYVQCBICBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4-dimethyl-N2-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4-dimethyl-N2-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~4~-dimethyl-N~2~-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 极化性: 30.025833 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4255284
• LogD (pH = 7.4): 0.7026095
• Log P: 2.1893866
• 摩尔折射率: 82.1841 cm^3

Provided by Chembridge

• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.0