6-methyl-2-{[2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]amino}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 482691
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: N1(c2c(nc(nc2)NCCNc2[nH]c(=O)cc(n2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C19H21N7O/c1-13-11-17(27)25-19(23-13)21-9-8-20-18-22-12-16-15(24-18)7-10-26(16)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,20,22,24)(H2,21,23,25,27)
• InChIKey: JNDFIYGVTRZPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]amino}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{[2-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]amino}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-({2-[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]ethyl}amino)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.101966
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4327269
• LogD (pH = 7.4): 1.4493864
• Log P: 1.4573077
• 摩尔折射率: 105.75 cm^3
• 极化性: 38.28861 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.14
• LOG S: -4.53
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 6