5-[8-methyl-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase编号: 688762
• 分子式: C24H21N5O
• 平均质量: 395.45644
• 单一同位素质量: 395.17461032
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c2c(nc(c1)c1cnc(nc1)N)c(ccc2)C
• Canonical SMILES: Nc1ncc(cn1)c1cc(C(=O)N2CCc3c(C2)cccc3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H21N5O/c1-15-5-4-8-19-20(11-21(28-22(15)19)18-12-26-24(25)27-13-18)23(30)29-10-9-16-6-2-3-7-17(16)14-29/h2-8,11-13H,9-10,14H2,1H3,(H2,25,26,27)
• InChIKey: ANPZYLCKAAWJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[8-methyl-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC传统名: 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylquinolin-2-yl]pyrimidin-2-amine
• 别名: 5-[4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-8-methylquinolin-2-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.308283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6653433
• LogD (pH = 7.4): 3.6660917
• Log P: 3.6661012
• 摩尔折射率: 117.8894 cm^3
• 极化性: 46.28879 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.16
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2