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

• ChemBase编号: 379903
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: c1(c2c(cnc1C)CNCC2)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1ncc2c(c1CNc1nccc(n1)CCC(F)(F)F)CCNC2
• InChI: InChI=1S/C17H20F3N5/c1-11-15(14-4-6-21-8-12(14)9-23-11)10-24-16-22-7-3-13(25-16)2-5-17(18,19)20/h3,7,9,21H,2,4-6,8,10H2,1H3,(H,22,24,25)
• InChIKey: NQWPUMHAOFDORN-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]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.681914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1387237
• LogD (pH = 7.4): 0.40755814
• Log P: 1.9043441
• 摩尔折射率: 91.0696 cm^3
• 极化性: 32.90299 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -0.46
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5