3-{1-[4-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 743172
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)N1CCC(c2nc([nH]c(=O)c2)C)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c(c1=O)cccc2)C)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C21H23N5O3/c1-13(26-12-22-17-6-4-3-5-16(17)21(26)29)20(28)25-9-7-15(8-10-25)18-11-19(27)24-14(2)23-18/h3-6,11-13,15H,7-10H2,1-2H3,(H,23,24,27)
• InChIKey: RIHCLJAIPNKQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{1-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl}quinazolin-4-one
• 别名: 3-{1-methyl-2-[4-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2677695
• LogD (pH = 7.4): 0.26402044
• Log P: 0.26899314
• 摩尔折射率: 110.6914 cm^3
• 极化性: 40.40488 Å^3
• 极化表面积: 94.44 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.36
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 3