6-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 707818
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)c1c(C)[nH]c(=O)[nH]c1=O)N1CCCC1
• InChI: InChI=1S/C17H21N3O2/c1-11-15(16(21)19-17(22)18-11)14-7-5-6-13(10-14)12(2)20-8-3-4-9-20/h5-7,10,12H,3-4,8-9H2,1-2H3,(H2,18,19,21,22)
• InChIKey: DGEXSMQXVMALQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{3-[1-(1-pyrrolidinyl)ethyl]phenyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.028045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5814832
• LogD (pH = 7.4): -0.2291933
• Log P: 1.3340509
• 摩尔折射率: 86.743 cm^3
• 极化性: 32.888397 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.11
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3