6-(2-methylpropyl)-4-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 730525
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)N1CCCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)12-17-13-18(23-20(27)22-17)19(26)25-9-5-8-24(10-11-25)14-16-6-3-4-7-21-16/h3-4,6-7,13,15H,5,8-12,14H2,1-2H3,(H,22,23,27)
• InChIKey: ORERPBYYPKEJBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-4-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(2-methylpropyl)-6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-3H-pyrimidin-2-one
• 别名: 6-isobutyl-4-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]carbonyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.628202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.026191361
• LogD (pH = 7.4): 1.0944835
• Log P: 1.1612071
• 摩尔折射率: 105.3075 cm^3
• 极化性: 40.026817 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.17
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5