1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3-chlorophenoxy)propan-1-one

• ChemBase编号: 609228
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(C(=O)C(Oc2cc(Cl)ccc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C19H22ClN3O2/c1-12(25-15-7-5-6-14(20)8-15)17(24)23-10-13-9-21-18(19(2,3)4)22-16(13)11-23/h5-9,12H,10-11H2,1-4H3
• InChIKey: JXMFUQKOILHFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3-chlorophenoxy)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3-chlorophenoxy)propan-1-one
• 别名: 2-tert-butyl-6-[2-(3-chlorophenoxy)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 17.186222
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.068812
• LogD (pH = 7.4): 4.068847
• Log P: 4.0688477
• 摩尔折射率: 97.1562 cm^3
• 极化性: 37.658836 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4