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

• ChemBase编号: 379918
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1ccc(CN2CCCCCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CCCC1)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C22H29N3O/c26-21-15-20(18-7-3-4-8-18)23-22(24-21)19-11-9-17(10-12-19)16-25-13-5-1-2-6-14-25/h9-12,15,18H,1-8,13-14,16H2,(H,23,24,26)
• InChIKey: MCMNMXQHPJFGBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.86916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71945983
• LogD (pH = 7.4): 2.0191803
• Log P: 3.2379854
• 摩尔折射率: 107.5204 cm^3
• 极化性: 40.823463 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: 4.46
• LOG S: -5.57
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4