5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 540528
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(c2nc(ncc2C)NCC(c2oc(cc2)C)N2CCOCC2)ncnn1C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNc1ncc(c(n1)c1ncnn1C)C
• InChI: InChI=1S/C19H25N7O2/c1-13-10-20-19(24-17(13)18-22-12-23-25(18)3)21-11-15(16-5-4-14(2)28-16)26-6-8-27-9-7-26/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,20,21,24)
• InChIKey: GXKCJJOBAFQCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• 别名: 5-methyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167478
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9022604
• LogD (pH = 7.4): 1.682081
• Log P: 1.7108742
• 摩尔折射率: 129.6274 cm^3
• 极化性: 40.194065 Å^3
• 极化表面积: 94.13 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: 7
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.73
• 极化表面积: 94.13 Å^2
• 可自由旋转的化学键: 6