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

• ChemBase编号: 660946
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(c2ncc(C(=O)NCCC)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H25N5O/c1-5-8-20-17(25)13-6-7-16(21-9-13)24-11-14-10-22-18(19(2,3)4)23-15(14)12-24/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,20,25)
• InChIKey: XLLKCAQCIDRQRY-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-propylpyridine-3-carboxamide
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-propylpyridine-3-carboxamide
• 别名: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.596037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3522975
• LogD (pH = 7.4): 3.4230871
• Log P: 3.4240723
• 摩尔折射率: 99.527 cm^3
• 极化性: 36.968353 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5