({4-[(dimethylamino)methyl]phenyl}methyl)(methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 709071
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: n1c(nccc1CN(Cc1ccc(CN(C)C)cc1)C)C(C)C
• Canonical SMILES: CN(Cc1ccnc(n1)C(C)C)Cc1ccc(cc1)CN(C)C
• InChI: InChI=1S/C19H28N4/c1-15(2)19-20-11-10-18(21-19)14-23(5)13-17-8-6-16(7-9-17)12-22(3)4/h6-11,15H,12-14H2,1-5H3
• InChIKey: HDTABCIMTKLMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]phenyl}methyl)(methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]phenyl}methyl)[(2-isopropylpyrimidin-4-yl)methyl]methylamine
• 别名: 1-{4-[(dimethylamino)methyl]phenyl}-N-[(2-isopropylpyrimidin-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0569791
• LogD (pH = 7.4): 1.8553033
• Log P: 3.4892673
• 摩尔折射率: 97.7239 cm^3
• 极化性: 37.717228 Å^3
• 极化表面积: 32.26 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: 2.22
• LOG S: -2.37
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7