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

• ChemBase编号: 631123
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cnc(nc1C)C(C)C)C
• InChI: InChI=1S/C19H25N5O/c1-11(2)6-17-20-7-14-9-24(10-16(14)23-17)19(25)15-8-21-18(12(3)4)22-13(15)5/h7-8,11-12H,6,9-10H2,1-5H3
• InChIKey: XGIRFMGIWLOFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[2-(2-methylpropyl)-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-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrimidine
• 别名: 2-isobutyl-6-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-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): 2.7958972
• LogD (pH = 7.4): 2.7960749
• Log P: 2.796077
• 摩尔折射率: 97.7216 cm^3
• 极化性: 36.632927 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.17
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4