2-(dimethylamino)-4-methyl-N-[1-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 422206
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(c(C(=O)NC(c2ccncc2)CC)cn1)C)N(C)C
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H21N5O/c1-5-14(12-6-8-17-9-7-12)20-15(22)13-10-18-16(21(3)4)19-11(13)2/h6-10,14H,5H2,1-4H3,(H,20,22)
• InChIKey: OUTHOAIKBJGVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[1-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[1-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[1-(4-pyridinyl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.144964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3789603
• LogD (pH = 7.4): 1.486542
• Log P: 1.48815
• 摩尔折射率: 87.062 cm^3
• 极化性: 32.18146 Å^3
• 极化表面积: 71.01 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: 2.18
• LOG S: -1.95
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5