2-methyl-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]pyrazine

• ChemBase编号: 484909
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(C1)c1ccncc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C14H14N4O/c1-10-6-17-13(7-16-10)14(19)18-8-12(9-18)11-2-4-15-5-3-11/h2-7,12H,8-9H2,1H3
• InChIKey: SUGTXGXNUUYVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]pyrazine
• 别名: 2-methyl-5-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47732714
• LogD (pH = 7.4): -0.36469796
• Log P: -0.36299622
• 摩尔折射率: 70.0864 cm^3
• 极化性: 26.638739 Å^3
• 极化表面积: 58.98 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: -0.63
• LOG S: -0.53
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2