6-[5-(methoxymethyl)furan-2-carbonyl]-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 454042
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: COCc1ccc(o1)C(=O)N1Cc2c(C1C)nc(nc2c1ccncc1)N
• InChI: InChI=1S/C19H19N5O3/c1-11-16-14(17(23-19(20)22-16)12-5-7-21-8-6-12)9-24(11)18(25)15-4-3-13(27-15)10-26-2/h3-8,11H,9-10H2,1-2H3,(H2,20,22,23)
• InChIKey: UQSATKUDXONPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(methoxymethyl)furan-2-carbonyl]-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-[5-(methoxymethyl)furan-2-carbonyl]-7-methyl-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-[5-(methoxymethyl)-2-furoyl]-7-methyl-4-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.330158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9827316
• LogD (pH = 7.4): 0.9947959
• Log P: 0.99495226
• 摩尔折射率: 99.8222 cm^3
• 极化性: 38.20071 Å^3
• 极化表面积: 107.37 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.26
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 4