6-cyclopropyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 602121
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: N1(c2c(CNc3cc(C4CC4)ncn3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: c1cnc(c(c1)CNc1ncnc(c1)C1CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5/c1-2-5-19-14-27(11-9-16(19)4-1)22-18(6-3-10-23-22)13-24-21-12-20(17-7-8-17)25-15-26-21/h1-6,10,12,15,17H,7-9,11,13-14H2,(H,24,25,26)
• InChIKey: APIMHGAJKINBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.76853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9781852
• LogD (pH = 7.4): 3.972907
• Log P: 4.001801
• 摩尔折射率: 110.3403 cm^3
• 极化性: 40.37951 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.98
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5