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

• ChemBase编号: 367355
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC1CCCCCC1
• Canonical SMILES: C1CCCC(CC1)Nc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H25N5/c1-2-4-8-14(7-3-1)22-18-15-10-12-20-13-17(15)23-19(24-18)16-9-5-6-11-21-16/h5-6,9,11,14,20H,1-4,7-8,10,12-13H2,(H,22,23,24)
• InChIKey: JMJDWHLXEBHRKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.283041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0346842
• LogD (pH = 7.4): 2.789469
• Log P: 3.5661597
• 摩尔折射率: 107.7624 cm^3
• 极化性: 37.47904 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.62
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3