N-(1H-indol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 502901
• 分子式: C16H15F3N4
• 平均质量: 320.3123096
• 单一同位素质量: 320.12488116
• SMILES: [nH]1c(cc2c1cccc2)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1cc2c([nH]1)cccc2)(F)F
• InChI: InChI=1S/C16H15F3N4/c17-16(18,19)7-5-12-6-8-20-15(23-12)21-10-13-9-11-3-1-2-4-14(11)22-13/h1-4,6,8-9,22H,5,7,10H2,(H,20,21,23)
• InChIKey: WYRSNXCWDIPSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(1H-indol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.2195215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3973322
• LogD (pH = 7.4): 3.4109948
• Log P: 3.4111722
• 摩尔折射率: 83.0414 cm^3
• 极化性: 30.901505 Å^3
• 极化表面积: 53.6 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: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.05
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5