N4-methyl-N2-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 626228
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C(N2CCOCC2)CNc2nc(ccn2)NC)oc(cc1)C
• Canonical SMILES: CNc1ccnc(n1)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C16H23N5O2/c1-12-3-4-14(23-12)13(21-7-9-22-10-8-21)11-19-16-18-6-5-15(17-2)20-16/h3-6,13H,7-11H2,1-2H3,(H2,17,18,19,20)
• InChIKey: ZCNXZRIZPMVUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.044617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4355373
• LogD (pH = 7.4): 1.0439858
• Log P: 1.1127275
• 摩尔折射率: 92.2864 cm^3
• 极化性: 33.43529 Å^3
• 极化表面积: 75.45 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: 2.65
• LOG S: -2.77
• 极化表面积: 75.45 Å^2
• 可自由旋转的化学键: 6