4-methyl-6-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 501842
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(N2CCC(CC2)Oc2cnccc2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C15H19N5O/c1-11-9-14(19-15(16)18-11)20-7-4-12(5-8-20)21-13-3-2-6-17-10-13/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H2,16,18,19)
• InChIKey: MJDUGPJLJWOSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[4-(3-pyridinyloxy)-1-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.74262196
• LogD (pH = 7.4): 0.4599667
• Log P: 1.1680058
• 摩尔折射率: 82.5296 cm^3
• 极化性: 30.43604 Å^3
• 极化表面积: 77.16 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.0
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 3