N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 852550
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1nc2c(n1CCCNC(=O)c1c(nc(nc1)c1cnccc1)C)cccc2
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H19N7O/c1-14-16(13-23-19(24-14)15-6-4-9-21-12-15)20(28)22-10-5-11-27-18-8-3-2-7-17(18)25-26-27/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,22,28)
• InChIKey: IQFNBHSZGGJOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.488994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5595227
• LogD (pH = 7.4): 1.5677377
• Log P: 1.567844
• 摩尔折射率: 126.7136 cm^3
• 极化性: 41.081947 Å^3
• 极化表面积: 98.48 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: 1.83
• LOG S: -3.48
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6