N-[2-(pyridin-3-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 654868
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1c(nc2c(c1NCCc1cnccc1)CCNC2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCCc2cccnc2)c2c(n1)CNCC2
• InChI: InChI=1S/C19H20N6/c1-2-14(12-21-7-1)3-11-23-19-16-6-10-22-13-17(16)24-18(25-19)15-4-8-20-9-5-15/h1-2,4-5,7-9,12,22H,3,6,10-11,13H2,(H,23,24,25)
• InChIKey: AUFJYFDRFZRYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(pyridin-3-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-pyridin-4-yl-N-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9886819
• LogD (pH = 7.4): 1.0249722
• Log P: 1.8286793
• 摩尔折射率: 109.7299 cm^3
• 极化性: 37.60463 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -0.81
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5