2-amino-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 829830
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)NCC2CN(Cc3occc3)CCC2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H23N5O2/c1-12-15(9-20-17(18)21-12)16(23)19-8-13-4-2-6-22(10-13)11-14-5-3-7-24-14/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3,(H,19,23)(H2,18,20,21)
• InChIKey: HWJCVCMESKXAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1285715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3244524
• LogD (pH = 7.4): -0.5525544
• Log P: 0.41896543
• 摩尔折射率: 93.1091 cm^3
• 极化性: 34.448067 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.32
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5