4-methyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 686472
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CC(c1ncc(c(n1)C)C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)C
• InChI: InChI=1S/C21H21N5O/c1-13(2)19-23-10-17(14(3)24-19)21(27)26-11-16-9-22-20(25-18(16)12-26)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3
• InChIKey: HPYCUZNQNGMFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-5-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrimidine
• 别名: 6-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2621467
• LogD (pH = 7.4): 3.262275
• Log P: 3.2622766
• 摩尔折射率: 114.7318 cm^3
• 极化性: 39.61315 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.13
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3