N4-[(1-ethylpyrrolidin-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 375739
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1c(cc(nc1N)NCC1N(CCC1)CC)N1CCOCC1
• Canonical SMILES: CCN1CCCC1CNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C15H26N6O/c1-2-20-5-3-4-12(20)11-17-13-10-14(19-15(16)18-13)21-6-8-22-9-7-21/h10,12H,2-9,11H2,1H3,(H3,16,17,18,19)
• InChIKey: HLZISVUIKOZJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-ethylpyrrolidin-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1-ethylpyrrolidin-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(1-ethylpyrrolidin-2-yl)methyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.047567
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0191116
• LogD (pH = 7.4): -0.35432673
• Log P: 1.2918491
• 摩尔折射率: 91.6715 cm^3
• 极化性: 32.97926 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.51
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5