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

• ChemBase编号: 511564
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(nc(nc2c2cnccc2)N)C1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1Cc2c(C1)c(nc(n2)N)c1cccnc1
• InChI: InChI=1S/C18H17N5O3/c1-25-10-12-4-5-15(26-12)17(24)23-8-13-14(9-23)21-18(19)22-16(13)11-3-2-6-20-7-11/h2-7H,8-10H2,1H3,(H2,19,21,22)
• InChIKey: YMOYCELSWDHVFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.305668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4051648
• LogD (pH = 7.4): 0.42591575
• Log P: 0.42618802
• 摩尔折射率: 95.3283 cm^3
• 极化性: 36.36591 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: -0.06
• LOG S: -3.02
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 4