6-methyl-2-[3-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 772421
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CCC(Nc3ncccn3)CC2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C21H24N6O/c1-15-12-19(28)26-20(24-15)17-5-2-4-16(13-17)14-27-10-6-18(7-11-27)25-21-22-8-3-9-23-21/h2-5,8-9,12-13,18H,6-7,10-11,14H2,1H3,(H,22,23,25)(H,24,26,28)
• InChIKey: WBUVFFUZHVFHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[3-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-(3-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-(3-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.11861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.040403
• LogD (pH = 7.4): 0.72631925
• Log P: 1.2485503
• 摩尔折射率: 112.7071 cm^3
• 极化性: 41.274982 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.23
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5