2-[4-(4-{[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 695496
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(nc(N2CCC(NCc3nc([nH]n3)N)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H24N8O/c1-12-10-17(24-18(22-12)14-4-2-3-5-15(14)28)27-8-6-13(7-9-27)21-11-16-23-19(20)26-25-16/h2-5,10,13,21,28H,6-9,11H2,1H3,(H3,20,23,25,26)
• InChIKey: MISVMRVXIQXEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-(4-{[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-[4-(4-{[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.029365
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.4193806
• LogD (pH = 7.4): 1.8831056
• Log P: 1.8364526
• 摩尔折射率: 120.7628 cm^3
• 极化性: 40.823444 Å^3
• 极化表面积: 128.87 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: 6
• 质子供体: 4
• Log P: 1.36
• LOG S: -1.55
• 极化表面积: 128.87 Å^2
• 可自由旋转的化学键: 5