1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-chloro-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 535017
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: n1(C(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)C)ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)C(C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C16H20ClN5O/c1-10(22-8-12(17)6-19-22)14(23)21-7-11-5-18-15(16(2,3)4)20-13(11)9-21/h5-6,8,10H,7,9H2,1-4H3
• InChIKey: XRVZCRWBBMIABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-chloro-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-chloropyrazol-1-yl)propan-1-one
• 别名: 2-tert-butyl-6-[2-(4-chloro-1H-pyrazol-1-yl)propanoyl]-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): 2.6076114
• LogD (pH = 7.4): 2.6076581
• Log P: 2.6076586
• 摩尔折射率: 99.5964 cm^3
• 极化性: 33.848244 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.98
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3