N-[2-(1H-indol-3-yl)ethyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 537214
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(N2CCC(CC2)NCCc2c[nH]c3c2cccc3)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N5O/c1-26-20-12-19(23-14-24-20)25-10-7-16(8-11-25)21-9-6-15-13-22-18-5-3-2-4-17(15)18/h2-5,12-14,16,21-22H,6-11H2,1H3
• InChIKey: GNWOMBPNUIBHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(1H-indol-3-yl)ethyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.167574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35649484
• LogD (pH = 7.4): 0.18786204
• Log P: 2.9446776
• 摩尔折射率: 104.8516 cm^3
• 极化性: 40.617508 Å^3
• 极化表面积: 66.07 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: 2
• Log P: 2.61
• LOG S: -2.98
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 6