{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 409513
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(ccn1)C)CN(Cc1cnc(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(Cc1nccn1C)C
• InChI: InChI=1S/C18H21N5O/c1-22(13-17-19-8-9-23(17)2)12-14-10-20-18(21-11-14)15-4-6-16(24-3)7-5-15/h4-11H,12-13H2,1-3H3
• InChIKey: LMGXWUKBEJGOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[2-(4-methoxyphenyl)pyrimidin-5-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3159943
• LogD (pH = 7.4): 2.075983
• Log P: 2.1058464
• 摩尔折射率: 104.9304 cm^3
• 极化性: 36.54961 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.44
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6