6-cyclopentyl-2-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 550999
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1ccc(CN(CC2CN(CC2)C)CC)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCCC1)CC1CCN(C1)C
• InChI: InChI=1S/C24H34N4O/c1-3-28(17-19-12-13-27(2)15-19)16-18-8-10-21(11-9-18)24-25-22(14-23(29)26-24)20-6-4-5-7-20/h8-11,14,19-20H,3-7,12-13,15-17H2,1-2H3,(H,25,26,29)
• InChIKey: OJEGURQSKLKRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclopentyl-2-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-cyclopentyl-2-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.986642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2677977
• LogD (pH = 7.4): 0.4200816
• Log P: 2.3130784
• 摩尔折射率: 121.0953 cm^3
• 极化性: 46.036934 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7