6-methyl-5-phenyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 644014
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c1(=O)c(c(nc([nH]1)c1ccc(CN2CCCC2)cc1)C)c1ccccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1c1ccccc1)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C22H23N3O/c1-16-20(18-7-3-2-4-8-18)22(26)24-21(23-16)19-11-9-17(10-12-19)15-25-13-5-6-14-25/h2-4,7-12H,5-6,13-15H2,1H3,(H,23,24,26)
• InChIKey: MKVHHRANSRPGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-phenyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-5-phenyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-methyl-5-phenyl-2-[4-(1-pyrrolidinylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.75911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27714416
• LogD (pH = 7.4): 1.7619308
• Log P: 2.8864336
• 摩尔折射率: 106.3751 cm^3
• 极化性: 40.17535 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.77
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4