N-[2-(methylamino)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 719150
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(CC1)NCCNC
• Canonical SMILES: CNCCNC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C19H27N5/c1-15-21-9-6-19(23-15)16-4-3-5-18(14-16)24-12-7-17(8-13-24)22-11-10-20-2/h3-6,9,14,17,20,22H,7-8,10-13H2,1-2H3
• InChIKey: AZRIRIBBYOWMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylamino)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[2-(methylamino)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-methyl-N'-{1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8064456
• LogD (pH = 7.4): -0.532778
• Log P: 2.0203135
• 摩尔折射率: 99.4203 cm^3
• 极化性: 39.510506 Å^3
• 极化表面积: 53.08 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: 1.86
• LOG S: -2.15
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6