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

• ChemBase编号: 857710
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H21N5O3/c1-11-4-2-6-14-16(11)22-17(21-14)12-5-3-7-24(10-12)15(25)8-13-9-20-19(27)23-18(13)26/h2,4,6,9,12H,3,5,7-8,10H2,1H3,(H,21,22)(H2,20,23,26,27)
• InChIKey: XNKGCAQDANRGCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.672349
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.31158933
• LogD (pH = 7.4): 0.6442629
• Log P: 0.6533498
• 摩尔折射率: 98.243 cm^3
• 极化性: 38.602894 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.67
• LOG S: -3.31
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3