6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-ethylpyridine-3-carboxamide

• ChemBase编号: 461941
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(c2ncc(C(=O)NCC)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H23N5O/c1-5-19-16(24)12-6-7-15(20-8-12)23-10-13-9-21-17(18(2,3)4)22-14(13)11-23/h6-9H,5,10-11H2,1-4H3,(H,19,24)
• InChIKey: IALYKHVTICJFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-ethylpyridine-3-carboxamide
• 别名: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.599709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8590765
• LogD (pH = 7.4): 2.9298778
• Log P: 2.9308634
• 摩尔折射率: 95.003 cm^3
• 极化性: 35.12875 Å^3
• 极化表面积: 71.01 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: 1.36
• LOG S: -2.73
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4