[(4-fluorophenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 650436
• 分子式: C21H23FN4
• 平均质量: 350.4325232
• 单一同位素质量: 350.19067498
• SMILES: n1c(nccc1CN(Cc1ccc(F)cc1)Cc1ccncc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccnc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C21H23FN4/c1-16(2)21-24-12-9-20(25-21)15-26(14-18-7-10-23-11-8-18)13-17-3-5-19(22)6-4-17/h3-12,16H,13-15H2,1-2H3
• InChIKey: LZUJYYKAYUNGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl][(2-isopropylpyrimidin-4-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)[(2-isopropylpyrimidin-4-yl)methyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.468812
• LogD (pH = 7.4): 4.173267
• Log P: 4.196331
• 摩尔折射率: 101.8533 cm^3
• 极化性: 38.967854 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 3.03
• LOG S: -2.04
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 7