N-(oxolan-2-ylmethyl)-5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidin-2-amine

• ChemBase编号: 838377
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nnn(c1)Cc1ccncc1)c1cnc(nc1)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)c1nnn(c1)Cc1ccncc1
• InChI: InChI=1S/C17H19N7O/c1-2-15(25-7-1)10-21-17-19-8-14(9-20-17)16-12-24(23-22-16)11-13-3-5-18-6-4-13/h3-6,8-9,12,15H,1-2,7,10-11H2,(H,19,20,21)
• InChIKey: NLJFCYHLPTVAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-[1-(pyridin-4-ylmethyl)-1,2,3-triazol-4-yl]pyrimidin-2-amine
• 别名: 5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.174195
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.044448
• LogD (pH = 7.4): 1.2041467
• Log P: 1.2067492
• 摩尔折射率: 105.5971 cm^3
• 极化性: 36.193974 Å^3
• 极化表面积: 90.64 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: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.38
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6