3-[N-(propan-2-yl)-1-[2-(pyridin-3-yl)pyrimidin-5-yl]formamido]propanamide

• ChemBase编号: 373451
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: C(=O)(N(CCC(=O)N)C(C)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1cnc(nc1)c1cccnc1)C(C)C
• InChI: InChI=1S/C16H19N5O2/c1-11(2)21(7-5-14(17)22)16(23)13-9-19-15(20-10-13)12-4-3-6-18-8-12/h3-4,6,8-11H,5,7H2,1-2H3,(H2,17,22)
• InChIKey: ICONINSPWKBYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-(propan-2-yl)-1-[2-(pyridin-3-yl)pyrimidin-5-yl]formamido]propanamide
• IUPAC传统名: 3-{N-isopropyl-1-[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-isopropyl-2-pyridin-3-ylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.900839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08815275
• LogD (pH = 7.4): 0.09636132
• Log P: 0.096467204
• 摩尔折射率: 96.6219 cm^3
• 极化性: 33.026363 Å^3
• 极化表面积: 102.07 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: 1
• Log P: -0.81
• LOG S: -2.1
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 6