3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylimidazo[1,2-a]pyridine

• ChemBase编号: 860637
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1Cc3c(C1)cnc(n3)C(C)(C)C)cccc2
• InChI: InChI=1S/C19H21N5O/c1-12-16(24-8-6-5-7-15(24)21-12)17(25)23-10-13-9-20-18(19(2,3)4)22-14(13)11-23/h5-9H,10-11H2,1-4H3
• InChIKey: XTCMCDLZXUQYQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2004368
• LogD (pH = 7.4): 2.265401
• Log P: 2.2662983
• 摩尔折射率: 96.9133 cm^3
• 极化性: 35.935707 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.55
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2