N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 538803
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(ncc(C(=O)NCCCNc2ncc(cc2)C)cn1)Nc1ccccc1
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-15-8-9-18(23-12-15)21-10-5-11-22-19(27)16-13-24-20(25-14-16)26-17-6-3-2-4-7-17/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,21,23)(H,22,27)(H,24,25,26)
• InChIKey: AENDRQMESRXOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• 极化性: 39.231266 Å^3
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.757705
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2481498
• LogD (pH = 7.4): 2.3204148
• Log P: 2.467429
• 摩尔折射率: 107.4756 cm^3

Provided by Chembridge

• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 3
• Log P: 2.21
• LOG S: -3.73