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

• ChemBase编号: 858459
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1ccc(CN2CCCOCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CC1)c1ccc(cc1)CN1CCOCCC1
• InChI: InChI=1S/C19H23N3O2/c23-18-12-17(15-6-7-15)20-19(21-18)16-4-2-14(3-5-16)13-22-8-1-10-24-11-9-22/h2-5,12,15H,1,6-11,13H2,(H,20,21,23)
• InChIKey: UOTQHHLBBYJMOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.138673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9688429
• LogD (pH = 7.4): 0.7949575
• Log P: 1.4499366
• 摩尔折射率: 95.5153 cm^3
• 极化性: 35.975735 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.85
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4