N-[2-methyl-1-(pyridin-2-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 364556
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(NC(c2ncccc2)C(C)C)c2c(ncn1)CNCC2
• Canonical SMILES: CC(C(c1ccccn1)Nc1ncnc2c1CCNC2)C
• InChI: InChI=1S/C16H21N5/c1-11(2)15(13-5-3-4-7-18-13)21-16-12-6-8-17-9-14(12)19-10-20-16/h3-5,7,10-11,15,17H,6,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: JJJNTFATMRKCNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(pyridin-2-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-methyl-1-(pyridin-2-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2-methyl-1-pyridin-2-ylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.950129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44692057
• LogD (pH = 7.4): 1.271576
• Log P: 1.8412124
• 摩尔折射率: 84.688 cm^3
• 极化性: 31.975842 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: 0.19
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4