4-(2-methyl-6-propylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 825774
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc(c1)CCC)C)N1CC(C(=O)NCc2ncccc2)NCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCNC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H26N6O/c1-3-6-15-11-18(24-14(2)23-15)25-10-9-21-17(13-25)19(26)22-12-16-7-4-5-8-20-16/h4-5,7-8,11,17,21H,3,6,9-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: DLQJHPYEVHBTLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-6-propylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-(2-methyl-6-propylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(2-methyl-6-propyl-4-pyrimidinyl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.235405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1545445
• LogD (pH = 7.4): 1.5187281
• Log P: 1.8665746
• 摩尔折射率: 101.1459 cm^3
• 极化性: 38.635643 Å^3
• 极化表面积: 83.04 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: 2
• Log P: 0.23
• LOG S: -1.99
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6