6-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 696583
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H19N5O3/c1-11-9-12(3-4-17-11)20-5-2-6-21(8-7-20)15(23)13-10-14(22)19-16(24)18-13/h3-4,9-10H,2,5-8H2,1H3,(H2,18,19,22,24)
• InChIKey: YZTUXQHYUUSRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.257588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3235033
• LogD (pH = 7.4): -2.144593
• Log P: -1.5888048
• 摩尔折射率: 88.7388 cm^3
• 极化性: 32.74667 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.5
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2