N-(3,4-dimethoxyphenyl)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-3-amine

• ChemBase编号: 781994
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)18-12-21(23-15(3)22-18)25-10-6-7-17(13-25)24-16-8-9-19(26-4)20(11-16)27-5/h8-9,11-12,14,17,24H,6-7,10,13H2,1-5H3
• InChIKey: YTKDUKLFISKTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-(6-isopropyl-2-methylpyrimidin-4-yl)piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-(6-isopropyl-2-methyl-4-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8241587
• LogD (pH = 7.4): 4.088839
• Log P: 4.1648173
• 摩尔折射率: 110.3021 cm^3
• 极化性: 41.13368 Å^3
• 极化表面积: 59.51 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.31
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6