6-(cyclopentylmethyl)-2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 368615
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nc(cc(=O)[nH]1)CC1CCCC1)c1cc(CN2CCCOCC2)ccc1
• Canonical SMILES: O=c1cc(CC2CCCC2)nc([nH]1)c1cccc(c1)CN1CCOCCC1
• InChI: InChI=1S/C22H29N3O2/c26-21-15-20(14-17-5-1-2-6-17)23-22(24-21)19-8-3-7-18(13-19)16-25-9-4-11-27-12-10-25/h3,7-8,13,15,17H,1-2,4-6,9-12,14,16H2,(H,23,24,26)
• InChIKey: KZFLUMUMWOXPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopentylmethyl)-2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(cyclopentylmethyl)-2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(cyclopentylmethyl)-2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.110337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5051392
• LogD (pH = 7.4): 2.2654316
• Log P: 2.7379475
• 摩尔折射率: 109.3953 cm^3
• 极化性: 41.50288 Å^3
• 极化表面积: 53.93 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: 3.15
• LOG S: -4.57
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5