6-tert-butyl-2-(3-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 323227
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1c([nH]c(=O)cc1C(C)(C)C)c1cc(CN(Cc2n(ccn2)C)CCO)ccc1
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C22H29N5O2/c1-22(2,3)18-13-20(29)25-21(24-18)17-7-5-6-16(12-17)14-27(10-11-28)15-19-23-8-9-26(19)4/h5-9,12-13,28H,10-11,14-15H2,1-4H3,(H,24,25,29)
• InChIKey: QNYJRXSOXFGRPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.068565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.87246066
• LogD (pH = 7.4): 1.897543
• Log P: 1.9667996
• 摩尔折射率: 115.8591 cm^3
• 极化性: 43.687214 Å^3
• 极化表面积: 82.75 Å^2
• 可自由旋转的化学键: 8
• 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: -3.38
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 8