4-methyl-6-(4-{[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 727917
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(N2CCC(CC2)NCCCc2nc3c(o2)cc(cc3)C)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCC(CC1)NCCCc1oc2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H28N6O/c1-14-5-6-17-18(12-14)28-20(25-17)4-3-9-23-16-7-10-27(11-8-16)19-13-15(2)24-21(22)26-19/h5-6,12-13,16,23H,3-4,7-11H2,1-2H3,(H2,22,24,26)
• InChIKey: YSNMXCQXCJJLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-{[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5034764
• LogD (pH = 7.4): -0.70503414
• Log P: 2.5605798
• 摩尔折射率: 111.959 cm^3
• 极化性: 42.883923 Å^3
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.54
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 6