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

• ChemBase编号: 335170
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2nc(ccn2)N)CCC1)C
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H26N8O/c1-23-15(12-24-7-9-26-10-8-24)21-22-16(23)13-3-2-6-25(11-13)17-19-5-4-14(18)20-17/h4-5,13H,2-3,6-12H2,1H3,(H2,18,19,20)
• InChIKey: GQPOAPQFSLNWCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.2450233
• LogD (pH = 7.4): -0.095600255
• Log P: 0.09158843
• 摩尔折射率: 103.2056 cm^3
• 极化性: 37.238724 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: 1.05
• LOG S: -1.7
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 4