2-[({4-[4-(2-aminoethyl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)(methyl)amino]-N-butylacetamide

• ChemBase编号: 587057
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1([nH]c(=O)cc(n1)CCN)c1ccc(CN(CC(=O)NCCCC)C)cc1
• Canonical SMILES: CCCCNC(=O)CN(Cc1ccc(cc1)c1nc(CCN)cc(=O)[nH]1)C
• InChI: InChI=1S/C20H29N5O2/c1-3-4-11-22-19(27)14-25(2)13-15-5-7-16(8-6-15)20-23-17(9-10-21)12-18(26)24-20/h5-8,12H,3-4,9-11,13-14,21H2,1-2H3,(H,22,27)(H,23,24,26)
• InChIKey: DIKTWOVGTDDQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({4-[4-(2-aminoethyl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)(methyl)amino]-N-butylacetamide
• IUPAC传统名: 2-[({4-[4-(2-aminoethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl}methyl)(methyl)amino]-N-butylacetamide
• 别名: 2-[{4-[4-(2-aminoethyl)-6-oxo-1,6-dihydropyrimidin-2-yl]benzyl}(methyl)amino]-N-butylacetamide

理论计算性质

JChem

• Acid pKa: 8.969141
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9921944
• LogD (pH = 7.4): -1.6551613
• Log P: -0.24500713
• 摩尔折射率: 109.1257 cm^3
• 极化性: 41.318375 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 10