N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 361954
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1nc2c(n1CCCNC(=O)c1c(nc(nc1)N(C)C)C)cccc2
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H21N7O/c1-12-13(11-19-17(20-12)23(2)3)16(25)18-9-6-10-24-15-8-5-4-7-14(15)21-22-24/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,18,25)
• InChIKey: BBDMVTZIKHYQRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1034355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3546457
• LogD (pH = 7.4): 1.3556322
• Log P: 1.355645
• 摩尔折射率: 107.834 cm^3
• 极化性: 36.522243 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.55
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6