1-(3-methoxyphenyl)-4-{[4-(methylamino)pyrimidin-2-yl]amino}pyrrolidin-2-one

• ChemBase编号: 666575
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)CC(C1)Nc1nc(ccn1)NC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)Nc1nccc(n1)NC
• InChI: InChI=1S/C16H19N5O2/c1-17-14-6-7-18-16(20-14)19-11-8-15(22)21(10-11)12-4-3-5-13(9-12)23-2/h3-7,9,11H,8,10H2,1-2H3,(H2,17,18,19,20)
• InChIKey: IVTYWHOQPZYMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-{[4-(methylamino)pyrimidin-2-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-{[4-(methylamino)pyrimidin-2-yl]amino}pyrrolidin-2-one
• 别名: 1-(3-methoxyphenyl)-4-{[4-(methylamino)pyrimidin-2-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.502411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2711912
• LogD (pH = 7.4): 0.80485034
• Log P: 1.0124701
• 摩尔折射率: 89.711 cm^3
• 极化性: 32.620586 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.23
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5