{[4-(6-cyclopropylpyrimidin-4-yl)phenyl]methyl}dimethylamine

• ChemBase编号: 461861
• 分子式: C16H19N3
• 平均质量: 253.34216
• 单一同位素质量: 253.15789762
• SMILES: C1(c2cc(ncn2)c2ccc(CN(C)C)cc2)CC1
• Canonical SMILES: CN(Cc1ccc(cc1)c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C16H19N3/c1-19(2)10-12-3-5-13(6-4-12)15-9-16(14-7-8-14)18-11-17-15/h3-6,9,11,14H,7-8,10H2,1-2H3
• InChIKey: DSDPRARMIAAPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(6-cyclopropylpyrimidin-4-yl)phenyl]methyl}dimethylamine
• IUPAC传统名: {[4-(6-cyclopropylpyrimidin-4-yl)phenyl]methyl}dimethylamine
• 别名: 1-[4-(6-cyclopropylpyrimidin-4-yl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12509075
• LogD (pH = 7.4): 1.5647036
• Log P: 2.9353743
• 摩尔折射率: 78.0199 cm^3
• 极化性: 31.335623 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.08
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4