N-ethyl-5-{[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 781992
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(Cc2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5/c1-2-22-21-23-13-17(14-24-21)15-25-10-8-20(9-11-25)26-12-7-18-5-3-4-6-19(18)16-26/h3-6,13-14,20H,2,7-12,15-16H2,1H3,(H,22,23,24)
• InChIKey: HMKQAOFGTTXKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• 别名: 5-{[4-(3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.746868
• LogD (pH = 7.4): 1.0285796
• Log P: 2.290672
• 摩尔折射率: 109.5267 cm^3
• 极化性: 41.059963 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.0
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5