2-cyclopropyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 440738
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: C(=O)(c1cnc(nc1)C1CC1)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C15H21N3O2/c1-18(9-15(10-19)5-2-6-15)14(20)12-7-16-13(17-8-12)11-3-4-11/h7-8,11,19H,2-6,9-10H2,1H3
• InChIKey: QZQVATHKNPFKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86597276
• LogD (pH = 7.4): 0.8659795
• Log P: 0.8659796
• 摩尔折射率: 76.3335 cm^3
• 极化性: 28.897282 Å^3
• 极化表面积: 66.32 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: 1
• Log P: -0.63
• LOG S: -1.98
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5