4-methoxy-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 763891
• 分子式: C16H22N10O
• 平均质量: 370.41228
• 单一同位素质量: 370.19780537
• SMILES: c1(n(c(nn1)C1CCN(c2nc(nc(c2)OC)N)CC1)C)Cn1ncnc1
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H22N10O/c1-24-13(8-26-10-18-9-19-26)22-23-15(24)11-3-5-25(6-4-11)12-7-14(27-2)21-16(17)20-12/h7,9-11H,3-6,8H2,1-2H3,(H2,17,20,21)
• InChIKey: KDTFMKWUWTUYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methoxy-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.355608
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.2101754
• LogD (pH = 7.4): -0.0055756676
• Log P: 0.11538445
• 摩尔折射率: 115.2092 cm^3
• 极化性: 36.414246 Å^3
• 极化表面积: 125.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.13
• 极化表面积: 125.69 Å^2
• 可自由旋转的化学键: 5