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

• ChemBase编号: 649141
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(nc(cc(=O)[nH]1)C1CC1)c1c(CN2CCCCCC2)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN1CCCCCC1)C1CC1
• InChI: InChI=1S/C20H25N3O/c24-19-13-18(15-9-10-15)21-20(22-19)17-8-4-3-7-16(17)14-23-11-5-1-2-6-12-23/h3-4,7-8,13,15H,1-2,5-6,9-12,14H2,(H,21,22,24)
• InChIKey: QRTOORBTNHLNIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.873655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14639966
• LogD (pH = 7.4): 1.2139449
• Log P: 2.4276817
• 摩尔折射率: 98.3184 cm^3
• 极化性: 37.134792 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.15
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4