2-(dimethylamino)-4-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 632289
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nc(c(C(=O)NCCNc2nccc(c2)C)cn1)C)N(C)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H22N6O/c1-11-5-6-17-14(9-11)18-7-8-19-15(23)13-10-20-16(22(3)4)21-12(13)2/h5-6,9-10H,7-8H2,1-4H3,(H,17,18)(H,19,23)
• InChIKey: LWKQHFLAEGHFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.086521
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1509008
• LogD (pH = 7.4): 0.91293716
• Log P: 1.2069573
• 摩尔折射率: 93.1441 cm^3
• 极化性: 33.258022 Å^3
• 极化表面积: 83.04 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.23
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6