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

• ChemBase编号: 691604
• 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)C1CCN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H21N5O3/c1-11-3-2-4-14-16(11)22-17(21-14)12-5-7-24(8-6-12)15(25)9-13-10-20-19(27)23-18(13)26/h2-4,10,12H,5-9H2,1H3,(H,21,22)(H2,20,23,26,27)
• InChIKey: WHCYQMAQLPEZHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.672424
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.14196715
• LogD (pH = 7.4): 0.4879385
• Log P: 0.4974424
• 摩尔折射率: 98.397 cm^3
• 极化性: 38.602966 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: 1.62
• LOG S: -3.26
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3