5-ethyl-6-methyl-N4-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 819622
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(c(c(nc1N)C)CC)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: CCc1c(NCC(c2ccc(o2)C)N2CCOCC2)nc(nc1C)N
• InChI: InChI=1S/C18H27N5O2/c1-4-14-13(3)21-18(19)22-17(14)20-11-15(16-6-5-12(2)25-16)23-7-9-24-10-8-23/h5-6,15H,4,7-11H2,1-3H3,(H3,19,20,21,22)
• InChIKey: AKAYEODMVGGBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.764458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6220283
• LogD (pH = 7.4): 1.3101327
• Log P: 1.9003836
• 摩尔折射率: 101.0267 cm^3
• 极化性: 36.95674 Å^3
• 极化表面积: 89.44 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: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -2.38
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 6