2,6-dimethyl-5-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 357713
• 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(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-14-17(19(26)22-15(2)21-14)12-18(25)24-9-5-8-23(10-11-24)13-16-6-3-4-7-20-16/h3-4,6-7H,5,8-13H2,1-2H3,(H,21,22,26)
• InChIKey: POFUFYBWSSIHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.21856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8939935
• LogD (pH = 7.4): -0.73949
• Log P: -0.65137243
• 摩尔折射率: 100.2569 cm^3
• 极化性: 38.187725 Å^3
• 极化表面积: 77.9 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: 0.17
• LOG S: -1.95
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4