N-(2,5-dimethylphenyl)-3-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}propanamide

• ChemBase编号: 775166
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C19H25N5O2/c1-13-3-4-14(2)16(11-13)22-18(26)6-9-21-19-20-8-5-17(23-19)24-10-7-15(25)12-24/h3-5,8,11,15,25H,6-7,9-10,12H2,1-2H3,(H,22,26)(H,20,21,23)
• InChIKey: NYHBGWFXCMMMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}propanamide
• 别名: N-(2,5-dimethylphenyl)-3-{[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.176765
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0996287
• LogD (pH = 7.4): 2.1714323
• Log P: 2.3380415
• 摩尔折射率: 105.6068 cm^3
• 极化性: 37.925976 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 2.06
• LOG S: -3.55
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6