N-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxamide

• ChemBase编号: 834410
• 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)CC(C)C)C1
• Canonical SMILES: CNC(=O)c1cccnc1N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C17H21N5O/c1-11(2)7-15-20-8-12-9-22(10-14(12)21-15)16-13(17(23)18-3)5-4-6-19-16/h4-6,8,11H,7,9-10H2,1-3H3,(H,18,23)
• InChIKey: BYNFQKNFYZDSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxamide
• 别名: 2-(2-isobutyl-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): 2.0633461
• LogD (pH = 7.4): 2.180936
• Log P: 2.1826735
• 摩尔折射率: 90.3285 cm^3
• 极化性: 33.292324 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: 0.52
• LOG S: -1.92
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4