2,6-dimethyl-5-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 729940
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H25N5O2/c1-13-12-20-6-5-17(13)23-7-4-8-24(10-9-23)18(25)11-16-14(2)21-15(3)22-19(16)26/h5-6,12H,4,7-11H2,1-3H3,(H,21,22,26)
• InChIKey: UVTJMQHFJXCRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.486643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0373323
• LogD (pH = 7.4): -0.98285586
• Log P: -0.55357414
• 摩尔折射率: 101.7062 cm^3
• 极化性: 37.730293 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.66
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3