N4,N4,5-trimethyl-N2-[4-(morpholin-4-yl)butan-2-yl]pyrimidine-2,4-diamine

• ChemBase编号: 853319
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(c(cnc1NC(CCN1CCOCC1)C)C)N(C)C
• Canonical SMILES: CC(Nc1ncc(c(n1)N(C)C)C)CCN1CCOCC1
• InChI: InChI=1S/C15H27N5O/c1-12-11-16-15(18-14(12)19(3)4)17-13(2)5-6-20-7-9-21-10-8-20/h11,13H,5-10H2,1-4H3,(H,16,17,18)
• InChIKey: NWTAOPQKVFQIJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0619621
• LogD (pH = 7.4): 1.4007691
• Log P: 1.6939012
• 摩尔折射率: 89.0232 cm^3
• 极化性: 32.48488 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 2.7
• LOG S: -2.64
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6