2-(pyrrolidin-1-yl)-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrimidin-4-amine

• ChemBase编号: 520891
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(nc(cc(n1)c1c2c(CNCC2)ccc1)N)N1CCCC1
• Canonical SMILES: Nc1nc(nc(c1)c1cccc2c1CCNC2)N1CCCC1
• InChI: InChI=1S/C17H21N5/c18-16-10-15(20-17(21-16)22-8-1-2-9-22)14-5-3-4-12-11-19-7-6-13(12)14/h3-5,10,19H,1-2,6-9,11H2,(H2,18,20,21)
• InChIKey: YHCIUUFGJYOXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrimidin-4-amine
• IUPAC传统名: 2-(pyrrolidin-1-yl)-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrimidin-4-amine
• 别名: 2-pyrrolidin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4258102
• LogD (pH = 7.4): 0.6406216
• Log P: 2.6392074
• 摩尔折射率: 90.9736 cm^3
• 极化性: 34.665413 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.4
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2