2-amino-6-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase编号: 334454
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCN(c2nc(nc(c2)O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C19H24N6O2/c1-12-14-9-13(27-2)3-4-15(14)21-16(12)11-24-5-7-25(8-6-24)17-10-18(26)23-19(20)22-17/h3-4,9-10,21H,5-8,11H2,1-2H3,(H3,20,22,23,26)
• InChIKey: IUYUNFDVCHHSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 2-amino-6-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552572
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.0656309
• LogD (pH = 7.4): 2.5965283
• Log P: 2.839095
• 摩尔折射率: 107.5363 cm^3
• 极化性: 40.497513 Å^3
• 极化表面积: 103.53 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: 5
• 质子供体: 3
• Log P: 2.67
• LOG S: -3.16
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4