N,N,5-trimethyl-2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]pyrimidin-4-amine

• ChemBase编号: 352407
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(N2CCN(c3c(cncc3)C)CC2)ncc(c1N(C)C)C
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C17H24N6/c1-13-11-18-6-5-15(13)22-7-9-23(10-8-22)17-19-12-14(2)16(20-17)21(3)4/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: ODYQRLHDZWACQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]pyrimidin-4-amine
• IUPAC传统名: N,N,5-trimethyl-2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]pyrimidin-4-amine
• 别名: N,N,5-trimethyl-2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0394193
• LogD (pH = 7.4): 2.0814354
• Log P: 3.0864768
• 摩尔折射率: 96.3131 cm^3
• 极化性: 34.49347 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.95
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3