N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(methylamino)acetamide

• ChemBase编号: 694311
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nc(c(cn1)C(NC(=O)CNC)C)C)N1CCCCCCC1
• Canonical SMILES: CNCC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C17H29N5O/c1-13(20-16(23)12-18-3)15-11-19-17(21-14(15)2)22-9-7-5-4-6-8-10-22/h11,13,18H,4-10,12H2,1-3H3,(H,20,23)
• InChIKey: WOSDBTYBOHSCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(methylamino)acetamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(methylamino)acetamide
• 别名: N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]-2-(methylamino)acetamide

理论计算性质

JChem

• Acid pKa: 14.008231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4024048
• LogD (pH = 7.4): 0.16305426
• Log P: 1.5770795
• 摩尔折射率: 93.5027 cm^3
• 极化性: 35.54281 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.13
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5