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

• ChemBase编号: 708576
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(c2nc(ncc2C)NCC(N2CCOCC2)c2ncccc2)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C19H24N8O/c1-14-11-21-19(25-17(14)18-23-13-24-26(18)2)22-12-16(15-5-3-4-6-20-15)27-7-9-28-10-8-27/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,21,22,25)
• InChIKey: KYIYQCPLUOMSAT-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-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• LOG S: -0.41
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 0.87

JChem

• 摩尔折射率: 129.4828 cm^3
• 极化性: 40.65007 Å^3
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.1885805
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.238744
• LogD (pH = 7.4): 1.4632856
• Log P: 1.467055