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

• ChemBase编号: 371514
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c(nccc1N(CC)C)N(CCN1CCCC1)C
• Canonical SMILES: CCN(c1ccnc(n1)N(CCN1CCCC1)C)C
• InChI: InChI=1S/C14H25N5/c1-4-17(2)13-7-8-15-14(16-13)18(3)11-12-19-9-5-6-10-19/h7-8H,4-6,9-12H2,1-3H3
• InChIKey: LXDUOXPMELUYBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1423217
• LogD (pH = 7.4): 0.973508
• Log P: 2.3203166
• 摩尔折射率: 82.1477 cm^3
• 极化性: 30.025312 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.61
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6