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

• ChemBase编号: 539446
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCCC1)c1ccncc1
• InChI: InChI=1S/C20H20N4O/c25-19-13-18(16-7-9-21-10-8-16)22-20(23-19)17-5-3-15(4-6-17)14-24-11-1-2-12-24/h3-10,13H,1-2,11-12,14H2,(H,22,23,25)
• InChIKey: FTUNALMVKBAWPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5180181
• LogD (pH = 7.4): -0.032117773
• Log P: 1.1324564
• 摩尔折射率: 99.6301 cm^3
• 极化性: 37.41292 Å^3
• 极化表面积: 57.59 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: 2.0
• LOG S: -3.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4