3-methyl-5-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 853841
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-11-5-6-13-14(8-11)22-17(21-13)15-4-3-7-24(15)16(25)9-12-10-20-19(27)23(2)18(12)26/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H,20,27)(H,21,22)
• InChIKey: ADFLONLXEKXAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.520483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58144015
• LogD (pH = 7.4): 0.7409091
• Log P: 0.74374485
• 摩尔折射率: 98.2827 cm^3
• 极化性: 38.600624 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 1.62
• LOG S: -3.26
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3