1-(2-{2-[2-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 769128
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)Cn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C17H28N4O2/c1-13-11-14(2)21(17(23)18-13)12-16(22)20-9-6-5-7-15(20)8-10-19(3)4/h11,15H,5-10,12H2,1-4H3
• InChIKey: WPPYJXLEOPQEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[2-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{2-[2-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{2-[2-(dimethylamino)ethyl]-1-piperidinyl}-2-oxoethyl)-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.194113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1687124
• LogD (pH = 7.4): -1.7149285
• Log P: 0.14254773
• 摩尔折射率: 92.668 cm^3
• 极化性: 35.017536 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5