N4-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 489566
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: N1(c2c(CNc3nc(ncc3)N)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Nc1nccc(n1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H20N6/c20-19-22-10-7-17(24-19)23-12-15-6-3-9-21-18(15)25-11-8-14-4-1-2-5-16(14)13-25/h1-7,9-10H,8,11-13H2,(H3,20,22,23,24)
• InChIKey: BKLHHZXLSLGZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.848166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9405568
• LogD (pH = 7.4): 2.6356356
• Log P: 2.9404948
• 摩尔折射率: 102.996 cm^3
• 极化性: 36.795803 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.01
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4