3-(4-chloro-2-methylbenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 836120
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H19ClN4O/c1-12-9-14(20)4-5-15(12)17(25)13-3-2-8-24(10-13)19-16-6-7-21-18(16)22-11-23-19/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,21,22,23)
• InChIKey: MXLQNKJHAQQMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: (4-chloro-2-methylphenyl)[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 13.456835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8748689
• LogD (pH = 7.4): 4.1524653
• Log P: 4.3191843
• 摩尔折射率: 100.3945 cm^3
• 极化性: 37.81818 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3