5-{[methyl({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 769461
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: N1(c2c(nc(nc2)N(Cc2cnc(nc2)N)C)CC1)c1ccccc1
• Canonical SMILES: Nc1ncc(cn1)CN(c1ncc2c(n1)CCN2c1ccccc1)C
• InChI: InChI=1S/C18H19N7/c1-24(12-13-9-20-17(19)21-10-13)18-22-11-16-15(23-18)7-8-25(16)14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3,(H2,19,20,21)
• InChIKey: WXQDVXHPIYDTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl})amino]methyl}pyrimidin-2-amine
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580032
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2112365
• LogD (pH = 7.4): 2.220582
• Log P: 2.220702
• 摩尔折射率: 99.1349 cm^3
• 极化性: 35.90884 Å^3
• 极化表面积: 84.06 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.04
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4