N-[(4-methoxypyridin-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 340859
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1c(nc(cc1N1CCC(NCc2nccc(c2)OC)CC1)C)N1CCCC1
• Canonical SMILES: COc1ccnc(c1)CNC1CCN(CC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C21H30N6O/c1-16-13-20(25-21(24-16)27-9-3-4-10-27)26-11-6-17(7-12-26)23-15-18-14-19(28-2)5-8-22-18/h5,8,13-14,17,23H,3-4,6-7,9-12,15H2,1-2H3
• InChIKey: PYSFQGOOEDHFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxypyridin-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[(4-methoxypyridin-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[(4-methoxypyridin-2-yl)methyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2937076
• LogD (pH = 7.4): 0.7033933
• Log P: 2.1505938
• 摩尔折射率: 112.5246 cm^3
• 极化性: 42.26982 Å^3
• 极化表面积: 66.41 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: 1
• Log P: 2.89
• LOG S: -3.45
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6