N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 429229
• 分子式: C17H17F3N6
• 平均质量: 362.3522896
• 单一同位素质量: 362.14667923
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNc1c2c(ncn1)CNCC2
• Canonical SMILES: Cn1c(CNc2ncnc3c2CCNC3)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6/c1-26-14-3-2-10(17(18,19)20)6-12(14)25-15(26)8-22-16-11-4-5-21-7-13(11)23-9-24-16/h2-3,6,9,21H,4-5,7-8H2,1H3,(H,22,23,24)
• InChIKey: VMIQFPHPPQUBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.003414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3646733
• LogD (pH = 7.4): 1.4112144
• Log P: 1.9821026
• 摩尔折射率: 92.9855 cm^3
• 极化性: 34.440468 Å^3
• 极化表面积: 67.66 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: 1.77
• LOG S: -2.35
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 3