4-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 490491
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)N)CC1)CN1CCOCC1)C
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H26N8O/c1-23-15(12-24-8-10-26-11-9-24)21-22-16(23)13-3-6-25(7-4-13)14-2-5-19-17(18)20-14/h2,5,13H,3-4,6-12H2,1H3,(H2,18,19,20)
• InChIKey: MAROCQSOQFIBTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.831333
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4569204
• LogD (pH = 7.4): -0.3142424
• Log P: -0.06431903
• 摩尔折射率: 103.3596 cm^3
• 极化性: 37.238865 Å^3
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.09
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 4