N-[(1-methylpyrrolidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 542666
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(ncc(C(=O)NCC2CN(CC2)C)cn1)Nc1ccccc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H21N5O/c1-22-8-7-13(12-22)9-18-16(23)14-10-19-17(20-11-14)21-15-5-3-2-4-6-15/h2-6,10-11,13H,7-9,12H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: DSSCBMOOZJZTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.757042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8711586
• LogD (pH = 7.4): -0.27533713
• Log P: 1.3271586
• 摩尔折射率: 90.6989 cm^3
• 极化性: 33.95275 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 0.99
• LOG S: -2.32
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5