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

• ChemBase编号: 863814
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(c2ncc(C(=O)N(C)C)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C)N(C)C
• InChI: InChI=1S/C18H23N5O/c1-18(2,3)17-20-9-13-10-23(11-14(13)21-17)15-7-6-12(8-19-15)16(24)22(4)5/h6-9H,10-11H2,1-5H3
• InChIKey: BXRIOMHKLAUYSB-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,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7463012
• LogD (pH = 7.4): 2.815702
• Log P: 2.8166661
• 摩尔折射率: 95.1511 cm^3
• 极化性: 35.128593 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.97
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3