N4-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-4,6-diamine

• ChemBase编号: 844468
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: N1(c2c(CNc3ncnc(c3)N)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Nc1ncnc(c1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H20N6/c20-17-10-18(24-13-23-17)22-11-15-6-3-8-21-19(15)25-9-7-14-4-1-2-5-16(14)12-25/h1-6,8,10,13H,7,9,11-12H2,(H3,20,22,23,24)
• InChIKey: SQVKOXRXSXXAIG-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-4,6-diamine
• IUPAC传统名: N4-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-4,6-diamine
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 18.881712
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5922846
• LogD (pH = 7.4): 2.5727758
• Log P: 2.8561664
• 摩尔折射率: 103.3635 cm^3
• 极化性: 36.791695 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: 1.66
• LOG S: -3.04
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4