2-{[1-(4-cyclopentyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]sulfanyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 755459
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CCN(C2CCCC2)CCC1)C
• Canonical SMILES: Cc1nc([nH]c(=O)c1)SC(C(=O)N1CCCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C18H28N4O2S/c1-13-12-16(23)20-18(19-13)25-14(2)17(24)22-9-5-8-21(10-11-22)15-6-3-4-7-15/h12,14-15H,3-11H2,1-2H3,(H,19,20,23)
• InChIKey: GILHGFLIVZUYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-cyclopentyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]sulfanyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{[1-(4-cyclopentyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]sulfanyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[2-(4-cyclopentyl-1,4-diazepan-1-yl)-1-methyl-2-oxoethyl]thio}-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.922584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1532769
• LogD (pH = 7.4): 0.58141893
• Log P: 1.2026011
• 摩尔折射率: 102.7585 cm^3
• 极化性: 39.227024 Å^3
• 极化表面积: 65.01 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: 2.62
• LOG S: -4.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4