2-{2-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 789861
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN2CCN(C(=O)C)CCC2)cccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C19H24N4O2/c1-14-12-18(25)21-19(20-14)17-7-4-3-6-16(17)13-22-8-5-9-23(11-10-22)15(2)24/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,20,21,25)
• InChIKey: MYGHANQMPCVMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{2-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.095477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8092899
• LogD (pH = 7.4): -0.057729922
• Log P: 0.3538257
• 摩尔折射率: 99.5687 cm^3
• 极化性: 37.22237 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.06
• LOG S: -3.04
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3