1-methyl-4-(2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-4-carbonyl)piperazine

• ChemBase编号: 679295
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(ccn1C)c(c1cc(C(=O)N3CCN(CC3)C)ccn1)ccn2
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C19H21N5O/c1-22-9-11-24(12-10-22)19(25)14-3-6-20-17(13-14)15-4-7-21-18-16(15)5-8-23(18)2/h3-8,13H,9-12H2,1-2H3
• InChIKey: UVFCLZJWRYAFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-4-carbonyl)piperazine
• IUPAC传统名: 1-methyl-4-(2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridine-4-carbonyl)piperazine
• 别名: 1-methyl-4-{4-[(4-methyl-1-piperazinyl)carbonyl]-2-pyridinyl}-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.120733686
• LogD (pH = 7.4): 1.3161973
• Log P: 1.4059888
• 摩尔折射率: 97.3661 cm^3
• 极化性: 38.652477 Å^3
• 极化表面积: 54.26 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: 1.1
• LOG S: -2.58
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2