[(4-ethynylphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase编号: 707202
• 分子式: C21H20N4
• 平均质量: 328.4103
• 单一同位素质量: 328.16879666
• SMILES: n1c(ncc(c1C)C(NCc1ccc(C#C)cc1)C)c1ccncc1
• Canonical SMILES: C#Cc1ccc(cc1)CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C21H20N4/c1-4-17-5-7-18(8-6-17)13-23-15(2)20-14-24-21(25-16(20)3)19-9-11-22-12-10-19/h1,5-12,14-15,23H,13H2,2-3H3
• InChIKey: UMXRMBMUHYZIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethynylphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: [(4-ethynylphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: (4-ethynylbenzyl){1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36636075
• LogD (pH = 7.4): 2.0886617
• Log P: 3.1986892
• 摩尔折射率: 108.0197 cm^3
• 极化性: 38.95447 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.34
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6