5-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 334204
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H25N5O3/c25-16(9-15-10-21-19(27)22-18(15)26)23-7-2-5-14(12-23)17-20-6-8-24(17)11-13-3-1-4-13/h6,8,10,13-14H,1-5,7,9,11-12H2,(H2,21,22,26,27)
• InChIKey: AKUVYWZKMWUMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48264584
• LogD (pH = 7.4): 0.15295754
• Log P: 0.18402225
• 摩尔折射率: 98.6858 cm^3
• 极化性: 37.78519 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 1.02
• LOG S: -2.78
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 5