2-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidin-1-yl}pyridine

• ChemBase编号: 391614
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)C2CN(c3ncccc3)CCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1CCCN(C1)c1ccccn1)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)10-19-23-11-17-13-26(14-18(17)24-19)21(27)16-6-5-9-25(12-16)20-7-3-4-8-22-20/h3-4,7-8,11,15-16H,5-6,9-10,12-14H2,1-2H3
• InChIKey: YPQBKQUUOMYPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-{3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidin-1-yl}pyridine
• 别名: 2-isobutyl-6-[(1-pyridin-2-ylpiperidin-3-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 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
• LogD (pH = 5.5): 2.1400948
• LogD (pH = 7.4): 3.0084243
• Log P: 3.052616
• 摩尔折射率: 106.1969 cm^3
• 极化性: 40.140045 Å^3
• 极化表面积: 62.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.06
• 极化表面积: 62.22 Å^2