N-(isoquinolin-5-ylmethyl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 833536
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: c1(c2c(ncn1)CCC2)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(c1ncnc2c1CCC2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C18H18N4/c1-22(18-16-6-3-7-17(16)20-12-21-18)11-14-5-2-4-13-10-19-9-8-15(13)14/h2,4-5,8-10,12H,3,6-7,11H2,1H3
• InChIKey: KCUBPTBSTJCLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7028913
• LogD (pH = 7.4): 3.122571
• Log P: 3.1301157
• 摩尔折射率: 88.8277 cm^3
• 极化性: 34.237118 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.16
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3