2-(dimethylamino)-4-methyl-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 661011
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc(c(C(=O)NCCCOc2cnccc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCCOc1cccnc1
• InChI: InChI=1S/C16H21N5O2/c1-12-14(11-19-16(20-12)21(2)3)15(22)18-8-5-9-23-13-6-4-7-17-10-13/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,18,22)
• InChIKey: VPGNBIJNAVCHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[3-(3-pyridinyloxy)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.103083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4577359
• LogD (pH = 7.4): 0.52760375
• Log P: 0.5285888
• 摩尔折射率: 88.9242 cm^3
• 极化性: 32.883 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.22
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7