4-methyl-6-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 414796
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CCN(c3nc(nc(c3)C)N)CC2)oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)C(=O)c1oc2c(c1)cc(cc2)C
• InChI: InChI=1S/C19H21N5O2/c1-12-3-4-15-14(9-12)11-16(26-15)18(25)24-7-5-23(6-8-24)17-10-13(2)21-19(20)22-17/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
• InChIKey: MBULDUXZIWWXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[(5-methyl-1-benzofuran-2-yl)carbonyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41618675
• LogD (pH = 7.4): 1.563625
• Log P: 2.2542014
• 摩尔折射率: 101.4539 cm^3
• 极化性: 37.791573 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.28
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2