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

• ChemBase编号: 424737
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-13-17(20(27)23-14(2)22-13)11-18(26)24-8-5-16(6-9-24)19-21-7-10-25(19)12-15-3-4-15/h7,10,15-16H,3-6,8-9,11-12H2,1-2H3,(H,22,23,27)
• InChIKey: MPDGPCBYPWEXLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54861397
• LogD (pH = 7.4): 0.09549579
• Log P: 0.13182588
• 摩尔折射率: 103.4383 cm^3
• 极化性: 39.103626 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: 0.94
• LOG S: -2.7
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5