5-methyl-1-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 836051
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H23N5O3/c1-14-11-23(18(26)20-17(14)25)13-16(24)22-7-3-6-21(8-9-22)12-15-4-2-5-19-10-15/h2,4-5,10-11H,3,6-9,12-13H2,1H3,(H,20,25,26)
• InChIKey: YSPQYSGVGBXECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-oxo-2-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.002551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6212814
• LogD (pH = 7.4): -1.017685
• Log P: -0.7037916
• 摩尔折射率: 96.2945 cm^3
• 极化性: 36.857327 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.37
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4