{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 746101
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(cc([nH]1)C)CN(Cc1cnc(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C18H21N5O/c1-13-8-16(22-21-13)12-23(2)11-14-9-19-18(20-10-14)15-4-6-17(24-3)7-5-15/h4-10H,11-12H2,1-3H3,(H,21,22)
• InChIKey: ZFUFJZGSIMLDDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[2-(4-methoxyphenyl)pyrimidin-5-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7380674
• LogD (pH = 7.4): 2.4583466
• Log P: 2.4825754
• 摩尔折射率: 106.0668 cm^3
• 极化性: 36.544674 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 2.67
• LOG S: -2.83
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6