4-({[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 724016
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1c(cc(nc1N)N(CC1CN(C(=O)C1)C1CCCC1)C)N1CCOCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CN(c1cc(nc(n1)N)N1CCOCC1)C
• InChI: InChI=1S/C19H30N6O2/c1-23(12-14-10-18(26)25(13-14)15-4-2-3-5-15)16-11-17(22-19(20)21-16)24-6-8-27-9-7-24/h11,14-15H,2-10,12-13H2,1H3,(H2,20,21,22)
• InChIKey: ZRACVAXUXSWIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-({[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one
• 别名: 4-{[(2-amino-6-morpholin-4-ylpyrimidin-4-yl)(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.028011
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2921384
• LogD (pH = 7.4): 1.4655782
• Log P: 1.5732945
• 摩尔折射率: 107.5354 cm^3
• 极化性: 39.322033 Å^3
• 极化表面积: 87.82 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: 1
• Log P: 1.09
• LOG S: -2.87
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5