N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 570620
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(c1cnc(cc1)C)NCC1CN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(C1)CNC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C19H25N5O/c1-3-18-20-8-6-17(23-18)13-24-9-7-15(12-24)10-22-19(25)16-5-4-14(2)21-11-16/h4-6,8,11,15H,3,7,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: RNOMHFRHVBJQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• 别名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.148267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6331728
• LogD (pH = 7.4): 0.9190931
• Log P: 1.1563903
• 摩尔折射率: 98.043 cm^3
• 极化性: 37.283566 Å^3
• 极化表面积: 71.01 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: 0.59
• LOG S: -2.18
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6