4-(6-methyl-2-propylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 772903
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(C(=O)NCc2cnccc2)NCC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCNC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H26N6O/c1-3-5-17-23-14(2)10-18(24-17)25-9-8-21-16(13-25)19(26)22-12-15-6-4-7-20-11-15/h4,6-7,10-11,16,21H,3,5,8-9,12-13H2,1-2H3,(H,22,26)
• InChIKey: MFUJHOBHNFOJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methyl-2-propylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-(6-methyl-2-propylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(6-methyl-2-propyl-4-pyrimidinyl)-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.721465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3590988
• LogD (pH = 7.4): 1.3598374
• Log P: 1.7074641
• 摩尔折射率: 101.6681 cm^3
• 极化性: 38.634907 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