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

• ChemBase编号: 449055
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)CCn2c(=O)[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-22-14-6-3-2-5-13(14)20-18(22)15-7-4-10-24(15)17(26)9-12-23-11-8-16(25)21-19(23)27/h2-3,5-6,8,11,15H,4,7,9-10,12H2,1H3,(H,21,25,27)
• InChIKey: QGPGCDJMRPWCFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5692294
• LogD (pH = 7.4): 0.64614594
• Log P: 0.6491182
• 摩尔折射率: 98.2987 cm^3
• 极化性: 38.599083 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.22
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4