N,N,5-trimethyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-amine

• ChemBase编号: 377625
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1c(c(cnc1c1ccc(C(N2CCCCC2)C)cc1)C)N(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1ncc(c(n1)N(C)C)C)N1CCCCC1
• InChI: InChI=1S/C20H28N4/c1-15-14-21-19(22-20(15)23(3)4)18-10-8-17(9-11-18)16(2)24-12-6-5-7-13-24/h8-11,14,16H,5-7,12-13H2,1-4H3
• InChIKey: RNSXERSKQJHDGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-amine
• IUPAC传统名: N,N,5-trimethyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-amine
• 别名: N,N,5-trimethyl-2-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2023134
• LogD (pH = 7.4): 2.7045455
• Log P: 4.8644366
• 摩尔折射率: 113.0202 cm^3
• 极化性: 39.12735 Å^3
• 极化表面积: 32.26 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: 3.77
• LOG S: -3.78
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4