N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 587510
• 分子式: C16H17F3N4
• 平均质量: 322.3281896
• 单一同位素质量: 322.14053122
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1cc2c(nc1)CCC2
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1cnc2c(c1)CCC2)(F)F
• InChI: InChI=1S/C16H17F3N4/c17-16(18,19)6-4-13-5-7-20-15(23-13)22-10-11-8-12-2-1-3-14(12)21-9-11/h5,7-9H,1-4,6,10H2,(H,20,22,23)
• InChIKey: IDFVFEJPSGDCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.703881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6606107
• LogD (pH = 7.4): 3.0481234
• Log P: 3.056338
• 摩尔折射率: 82.3779 cm^3
• 极化性: 29.561481 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.52
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5