4-(2-methoxyphenyl)-6-methyl-5-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 403247
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C1(=C(NC(=O)NC1c1c(OC)cccc1)C)C(=O)N1Cc2n(nc(c2)C)CC1
• Canonical SMILES: COc1ccccc1C1NC(=O)NC(=C1C(=O)N1CCn2c(C1)cc(n2)C)C
• InChI: InChI=1S/C20H23N5O3/c1-12-10-14-11-24(8-9-25(14)23-12)19(26)17-13(2)21-20(27)22-18(17)15-6-4-5-7-16(15)28-3/h4-7,10,18H,8-9,11H2,1-3H3,(H2,21,22,27)
• InChIKey: XBZDATYMIAMFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-6-methyl-5-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 4-(2-methoxyphenyl)-6-methyl-5-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 4-(2-methoxyphenyl)-6-methyl-5-[(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.622221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.01842218
• LogD (pH = 7.4): 0.019172871
• Log P: 0.019184787
• 摩尔折射率: 116.011 cm^3
• 极化性: 39.46125 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.25
• LOG S: -3.05
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3