3-butyl-4-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one

• ChemBase编号: 532843
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)c2c(nc(nc2)c2ncccc2)O)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C19H23N5O3/c1-3-4-8-15-19(27)23(2)10-11-24(15)18(26)13-12-21-16(22-17(13)25)14-7-5-6-9-20-14/h5-7,9,12,15H,3-4,8,10-11H2,1-2H3,(H,21,22,25)
• InChIKey: VCVXUTGEHKCXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(4-hydroxy-2-pyridin-2-ylpyrimidin-5-yl)carbonyl]-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.601276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6852415
• LogD (pH = 7.4): 2.6850114
• Log P: 2.6852772
• 摩尔折射率: 110.7218 cm^3
• 极化性: 38.45268 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 5