N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 689626
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnc(nc1)NC(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O2/c1-5-9-23(13-15-7-6-8-17(10-15)25-4)18(24)16-11-20-19(21-12-16)22-14(2)3/h5-8,10-12,14H,1,9,13H2,2-4H3,(H,20,21,22)
• InChIKey: NXCWYAURXXHHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• 别名: N-allyl-2-(isopropylamino)-N-(3-methoxybenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.863166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5706463
• LogD (pH = 7.4): 2.5707257
• Log P: 2.5707266
• 摩尔折射率: 101.1398 cm^3
• 极化性: 37.271553 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8