2-[4-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)phenyl]-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 400229
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN([C@H]2[C@H](O)CCCC2)CC)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN([C@@H]1CCCC[C@H]1O)CC
• InChI: InChI=1S/C22H31N3O2/c1-3-7-18-14-21(27)24-22(23-18)17-12-10-16(11-13-17)15-25(4-2)19-8-5-6-9-20(19)26/h10-14,19-20,26H,3-9,15H2,1-2H3,(H,23,24,27)/t19-,20-/m1/s1
• InChIKey: KHIFNEXLWKZATJ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)phenyl]-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)phenyl]-6-propyl-3H-pyrimidin-4-one
• 别名: 2-[4-({ethyl[trans-2-hydroxycyclohexyl]amino}methyl)phenyl]-6-propylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.956262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14838037
• LogD (pH = 7.4): 1.4158627
• Log P: 2.6780665
• 摩尔折射率: 110.6313 cm^3
• 极化性: 42.16077 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.98
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7