5-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 677976
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C(c2n(c(cc2)C)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2C)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H19N5O/c1-13-5-6-17-14(2)24(9-8-23(13)17)19(25)16-11-21-18(22-12-16)15-4-3-7-20-10-15/h3-7,10-12,14H,8-9H2,1-2H3
• InChIKey: LBTXPXJUCKFGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(pyridin-3-yl)pyrimidine
• 别名: 1,6-dimethyl-2-[(2-pyridin-3-ylpyrimidin-5-yl)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): 1.6592789
• LogD (pH = 7.4): 1.6674862
• Log P: 1.667592
• 摩尔折射率: 106.5934 cm^3
• 极化性: 36.45507 Å^3
• 极化表面积: 63.91 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: 1.65
• LOG S: -3.04
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2