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

• ChemBase编号: 665774
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)c(C(=O)N)ccc(n1)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(C)ccc1C(=O)N)C
• InChI: InChI=1S/C17H21N5O/c1-10(2)6-15-19-7-12-8-22(9-14(12)21-15)17-13(16(18)23)5-4-11(3)20-17/h4-5,7,10H,6,8-9H2,1-3H3,(H2,18,23)
• InChIKey: OWUAJURAYJNOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-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)-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.029625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6709634
• LogD (pH = 7.4): 2.1368835
• Log P: 2.1478145
• 摩尔折射率: 90.0233 cm^3
• 极化性: 33.217022 Å^3
• 极化表面积: 85.0 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: 0.87
• LOG S: -2.21
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4