1-[6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 771997
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)N2CCN(c3ncccn3)CCC2)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H21N7O/c1-24-14-16(13-23-24)17-5-4-15(12-22-17)18(27)25-8-3-9-26(11-10-25)19-20-6-2-7-21-19/h2,4-7,12-14H,3,8-11H2,1H3
• InChIKey: YQZOTPHDEKRGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]carbonyl}-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0655258
• LogD (pH = 7.4): 1.0679458
• Log P: 1.0679767
• 摩尔折射率: 114.4648 cm^3
• 极化性: 39.212624 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.37
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3