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

• ChemBase编号: 509984
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C19H25N5O/c1-6-23(5)17(25)13-7-8-16(20-9-13)24-11-14-10-21-18(19(2,3)4)22-15(14)12-24/h7-10H,6,11-12H2,1-5H3
• InChIKey: UWZCPMWHGQXWDN-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-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-ethyl-N-methylnicotinamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.63
• LOG S: -2.21
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.0962863
• LogD (pH = 7.4): 3.165489
• Log P: 3.16645
• 摩尔折射率: 99.8997 cm^3
• 极化性: 36.968174 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0