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

• ChemBase编号: 477672
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H29N5O2/c1-15-12-16(2)26(21(28)23-15)14-19(27)24-9-6-18(7-10-24)20-22-8-11-25(20)13-17-4-3-5-17/h8,11-12,17-18H,3-7,9-10,13-14H2,1-2H3
• InChIKey: YQCDVLOTHLEIGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.227627
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19657697
• LogD (pH = 7.4): 0.84641165
• Log P: 0.87692916
• 摩尔折射率: 108.6027 cm^3
• 极化性: 40.940647 Å^3
• 极化表面积: 70.8 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: 1.01
• LOG S: -2.86
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5