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

• ChemBase编号: 527231
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(c2c(C(=O)NC)cccn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CNC(=O)c1cccnc1N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H21N5O/c1-17(2,3)16-20-8-11-9-22(10-13(11)21-16)14-12(15(23)18-4)6-5-7-19-14/h5-8H,9-10H2,1-4H3,(H,18,23)
• InChIKey: YIFBUWXSUKJHMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.087243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4617832
• LogD (pH = 7.4): 2.5793424
• Log P: 2.5810792
• 摩尔折射率: 90.2544 cm^3
• 极化性: 33.29166 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 0.33
• LOG S: -3.06
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3