N,N-dimethyl-5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 853776
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(N(C)C)ccc(CN2CCC(c3ncncc3C)CC2)c1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H25N5/c1-14-10-19-13-21-18(14)16-6-8-23(9-7-16)12-15-4-5-17(20-11-15)22(2)3/h4-5,10-11,13,16H,6-9,12H2,1-3H3
• InChIKey: OVDZKFFNTSYWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2630581
• LogD (pH = 7.4): 1.531361
• Log P: 2.390455
• 摩尔折射率: 95.2791 cm^3
• 极化性: 35.59133 Å^3

Provided by Chembridge

• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.27