2,6-dimethyl-5-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 739680
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H27N5O2/c1-13-17(19(26)22-14(2)21-13)12-18(25)24-9-5-4-6-16(24)7-10-23-11-8-20-15(23)3/h8,11,16H,4-7,9-10,12H2,1-3H3,(H,21,22,26)
• InChIKey: TZDCKEJKLSERMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-(2-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.223025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1596063
• LogD (pH = 7.4): -0.39739674
• Log P: -0.24869385
• 摩尔折射率: 100.4667 cm^3
• 极化性: 37.992424 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.81
• LOG S: -2.5
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5