2-(2-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 777589
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2CC3N(CCC2)CCC3)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCN2C(C1)CCC2
• InChI: InChI=1S/C22H30N4O/c1-2-7-18-14-21(27)24-22(23-18)20-10-4-3-8-17(20)15-25-11-6-13-26-12-5-9-19(26)16-25/h3-4,8,10,14,19H,2,5-7,9,11-13,15-16H2,1H3,(H,23,24,27)
• InChIKey: QKHPHJGEPLIDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}phenyl)-6-propyl-3H-pyrimidin-4-one
• 别名: 2-[2-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl)phenyl]-6-propylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.018679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69845855
• LogD (pH = 7.4): 0.12029723
• Log P: 1.6879363
• 摩尔折射率: 111.6337 cm^3
• 极化性: 42.34805 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.02
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5