N-[cyclopropyl(4-methoxyphenyl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 397580
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N(C(=O)c1cnc(nc1)NC(C)C)C(C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C19H24N4O2/c1-12(2)22-19-20-10-15(11-21-19)18(24)23-17(13-4-5-13)14-6-8-16(25-3)9-7-14/h6-13,17H,4-5H2,1-3H3,(H,23,24)(H,20,21,22)
• InChIKey: VBNRJHQIVQTQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methoxyphenyl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methoxyphenyl)methyl]-2-(isopropylamino)pyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(4-methoxyphenyl)methyl]-2-(isopropylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.782911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.456062
• LogD (pH = 7.4): 2.4561439
• Log P: 2.456145
• 摩尔折射率: 98.6926 cm^3
• 极化性: 36.787712 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7