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

• ChemBase编号: 848226
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(nc(cc1NC(CN1CCOCC1)C)CC)N(C)C
• Canonical SMILES: CCc1cc(NC(CN2CCOCC2)C)nc(n1)N(C)C
• InChI: InChI=1S/C15H27N5O/c1-5-13-10-14(18-15(17-13)19(3)4)16-12(2)11-20-6-8-21-9-7-20/h10,12H,5-9,11H2,1-4H3,(H,16,17,18)
• InChIKey: LTRQZHGVORHGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N2,N2-dimethyl-N4-[1-(morpholin-4-yl)propan-2-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N2,N2-dimethyl-N4-[1-(morpholin-4-yl)propan-2-yl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-N~2~,N~2~-dimethyl-N~4~-(1-methyl-2-morpholin-4-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.761118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.95112395
• LogD (pH = 7.4): 1.4565068
• Log P: 1.9524261
• 摩尔折射率: 88.335 cm^3
• 极化性: 32.483307 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: 2.96
• LOG S: -2.86
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6