N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 441299
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: c1(c2c(cnc1C)CNCC2)CNc1ncncc1
• Canonical SMILES: Cc1ncc2c(c1CNc1ccncn1)CCNC2
• InChI: InChI=1S/C14H17N5/c1-10-13(8-18-14-3-5-16-9-19-14)12-2-4-15-6-11(12)7-17-10/h3,5,7,9,15H,2,4,6,8H2,1H3,(H,16,18,19)
• InChIKey: BDJSLZPLEZHISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-4-amine
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: 0.59

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.692545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8966656
• LogD (pH = 7.4): -1.1469805
• Log P: 0.3533793
• 摩尔折射率: 76.8344 cm^3
• 极化性: 28.21032 Å^3
• 极化表面积: 62.73 Å^2