1,3,6-trimethyl-5-{pyrazolo[1,5-a]pyridin-7-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 852270
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(c(=O)n(c(=O)n(c1C)C)C)c1n2c(ccn2)ccc1
• Canonical SMILES: Cc1c(c(=O)n(c(=O)n1C)C)c1cccc2n1ncc2
• InChI: InChI=1S/C14H14N4O2/c1-9-12(13(19)17(3)14(20)16(9)2)11-6-4-5-10-7-8-15-18(10)11/h4-8H,1-3H3
• InChIKey: RQEBWJFLIXBVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-5-{pyrazolo[1,5-a]pyridin-7-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3,6-trimethyl-5-{pyrazolo[1,5-a]pyridin-7-yl}pyrimidine-2,4-dione
• 别名: 1,3,6-trimethyl-5-pyrazolo[1,5-a]pyridin-7-yl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9120818
• LogD (pH = 7.4): 0.91215897
• Log P: 0.9121599
• 摩尔折射率: 85.8313 cm^3
• 极化性: 28.361551 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.44
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 1