N2-{[4-(dimethylamino)oxan-4-yl]methyl}-N4-ethylpyrimidine-2,4-diamine

• ChemBase编号: 728309
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1c(nccc1NCC)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CCNc1ccnc(n1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C14H25N5O/c1-4-15-12-5-8-16-13(18-12)17-11-14(19(2)3)6-9-20-10-7-14/h5,8H,4,6-7,9-11H2,1-3H3,(H2,15,16,17,18)
• InChIKey: JUNZFNWCIQPKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[4-(dimethylamino)oxan-4-yl]methyl}-N4-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[4-(dimethylamino)oxan-4-yl]methyl}-N4-ethylpyrimidine-2,4-diamine
• 别名: N~2~-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-N~4~-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.180747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4777827
• LogD (pH = 7.4): -1.3959287
• Log P: 0.5289425
• 摩尔折射率: 84.5022 cm^3
• 极化性: 30.721794 Å^3
• 极化表面积: 62.31 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: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.66
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6