4-(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-6-phenylpyridin-2-yl)morpholine

• ChemBase编号: 746587
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(=O)c2c(nc(cc2)c2ccccc2)N2CCOCC2)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1ccc(nc1N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-18-22-8-5-11-26(22)12-13-28(18)24(29)20-9-10-21(19-6-3-2-4-7-19)25-23(20)27-14-16-30-17-15-27/h2-11,18H,12-17H2,1H3
• InChIKey: SVWLUAFFIJAZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-6-phenylpyridin-2-yl)morpholine
• IUPAC传统名: 4-(3-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-6-phenylpyridin-2-yl)morpholine
• 别名: 1-methyl-2-{[2-(4-morpholinyl)-6-phenyl-3-pyridinyl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7191145
• LogD (pH = 7.4): 3.7631352
• Log P: 3.763727
• 摩尔折射率: 117.9491 cm^3
• 极化性: 45.62518 Å^3
• 极化表面积: 50.6 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: 4.26
• LOG S: -5.23
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3