4-(4-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}piperidin-1-yl)-N,N,6-trimethylpyrimidin-2-amine

• ChemBase编号: 411138
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1c(nc(cc1N1CCC(NCc2c(nc(cc2C)C)OC)CC1)C)N(C)C
• Canonical SMILES: COc1nc(C)cc(c1CNC1CCN(CC1)c1cc(C)nc(n1)N(C)C)C
• InChI: InChI=1S/C21H32N6O/c1-14-11-15(2)23-20(28-6)18(14)13-22-17-7-9-27(10-8-17)19-12-16(3)24-21(25-19)26(4)5/h11-12,17,22H,7-10,13H2,1-6H3
• InChIKey: BVOLZWPHQKMPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}piperidin-1-yl)-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}piperidin-1-yl)-N,N,6-trimethylpyrimidin-2-amine
• 别名: 4-(4-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}piperidin-1-yl)-N,N,6-trimethylpyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.15
• 极化表面积: 66.41 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8714614
• LogD (pH = 7.4): 0.9128304
• Log P: 2.9025736
• 摩尔折射率: 115.452 cm^3
• 极化性: 42.84934 Å^3
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6