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

• ChemBase编号: 597746
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NCc2nccc(c2)OC)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1nccc(c1)OC
• InChI: InChI=1S/C20H29N5O/c1-4-5-17-13-20(24-15(2)23-17)25-10-7-16(8-11-25)22-14-18-12-19(26-3)6-9-21-18/h6,9,12-13,16,22H,4-5,7-8,10-11,14H2,1-3H3
• InChIKey: IBFNMIQVRSIOOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.83
• 极化表面积: 63.17 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3107933
• LogD (pH = 7.4): 1.62328
• Log P: 2.7347465
• 摩尔折射率: 104.4613 cm^3
• 极化性: 39.940315 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7