N-{3-[methyl(phenyl)amino]propyl}-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 547801
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(ncc(C(=O)NCCCN(c2ccccc2)C)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCCCN(c1ccccc1)C)C
• InChI: InChI=1S/C18H25N5O/c1-14(2)22-18-20-12-15(13-21-18)17(24)19-10-7-11-23(3)16-8-5-4-6-9-16/h4-6,8-9,12-14H,7,10-11H2,1-3H3,(H,19,24)(H,20,21,22)
• InChIKey: SRDWLWLGYFAYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[methyl(phenyl)amino]propyl}-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.696042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7504879
• LogD (pH = 7.4): 2.0140736
• Log P: 2.0187235
• 摩尔折射率: 99.3876 cm^3
• 极化性: 36.13951 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.45
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8