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

• ChemBase编号: 406422
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(Cc2cnccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H23N5O3/c1-21-17(25)15(12-20-18(21)26)10-16(24)23-7-3-6-22(8-9-23)13-14-4-2-5-19-11-14/h2,4-5,11-12H,3,6-10,13H2,1H3,(H,20,26)
• InChIKey: VZILKXYVGHKIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{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: 3-methyl-5-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{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: 10.5583935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0327752
• LogD (pH = 7.4): -1.4024922
• Log P: -1.057448
• 摩尔折射率: 96.4763 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: 0.1
• LOG S: -1.9
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4