N,N,4,5-tetramethyl-6-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 509785
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC(CC1)c1ccncc1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(CC1)c1ccncc1)N(C)C
• InChI: InChI=1S/C18H25N5/c1-13-14(2)20-18(22(3)4)21-17(13)23-11-7-16(8-12-23)15-5-9-19-10-6-15/h5-6,9-10,16H,7-8,11-12H2,1-4H3
• InChIKey: FRUORVONXQMAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-(4-pyridin-4-ylpiperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2892052
• LogD (pH = 7.4): 2.8972464
• Log P: 3.237375
• 摩尔折射率: 96.1004 cm^3
• 极化性: 35.11949 Å^3
• 极化表面积: 45.15 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: 3.55
• LOG S: -3.21
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3