2-(3,5-dichlorophenyl)-4-hydroxy-N-[3-(methylamino)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 781987
• 分子式: C15H16Cl2N4O2
• 平均质量: 355.21914
• 单一同位素质量: 354.06503113
• SMILES: n1c(c(C(=O)NCCCNC)cnc1c1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: CNCCCNC(=O)c1cnc(nc1O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C15H16Cl2N4O2/c1-18-3-2-4-19-14(22)12-8-20-13(21-15(12)23)9-5-10(16)7-11(17)6-9/h5-8,18H,2-4H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: HRZOULSXNJGHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dichlorophenyl)-4-hydroxy-N-[3-(methylamino)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(3,5-dichlorophenyl)-4-hydroxy-N-[3-(methylamino)propyl]pyrimidine-5-carboxamide
• 别名: 2-(3,5-dichlorophenyl)-4-hydroxy-N-[3-(methylamino)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.899113
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.14840761
• LogD (pH = 7.4): 0.47449198
• Log P: 2.7540042
• 摩尔折射率: 101.6023 cm^3
• 极化性: 34.95065 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.16
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6