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

• ChemBase编号: 826267
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCCNCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1cccnc1)c1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C21H23N5O/c27-20-13-19(18-3-1-8-23-14-18)24-21(25-20)17-6-4-16(5-7-17)15-26-11-2-9-22-10-12-26/h1,3-8,13-14,22H,2,9-12,15H2,(H,24,25,27)
• InChIKey: KFVDNABUTOAUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.008444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8275423
• LogD (pH = 7.4): -1.6230668
• Log P: -0.0026389512
• 摩尔折射率: 107.7099 cm^3
• 极化性: 40.78264 Å^3
• 极化表面积: 69.62 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.92
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4