N4,N4,5-trimethyl-N2-[3-(pyrrolidin-1-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 447478
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c(c(cnc1NCCCN1CCCC1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCCN2CCCC2)ncc1C)C
• InChI: InChI=1S/C14H25N5/c1-12-11-16-14(17-13(12)18(2)3)15-7-6-10-19-8-4-5-9-19/h11H,4-10H2,1-3H3,(H,15,16,17)
• InChIKey: FXMPACXEKKNKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[3-(pyrrolidin-1-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[3-(pyrrolidin-1-yl)propyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.760555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4441352
• LogD (pH = 7.4): -0.030284556
• Log P: 1.9016241
• 摩尔折射率: 83.0709 cm^3
• 极化性: 29.948551 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 3.05
• LOG S: -2.71
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6