1-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 781271
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: c1(ncc(CN2CC(CNC(=O)NC(C)C)CC2)cn1)N
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1cnc(nc1)N)C
• InChI: InChI=1S/C14H24N6O/c1-10(2)19-14(21)18-5-11-3-4-20(8-11)9-12-6-16-13(15)17-7-12/h6-7,10-11H,3-5,8-9H2,1-2H3,(H2,15,16,17)(H2,18,19,21)
• InChIKey: VSNJWUZDFZEIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-isopropylurea
• 别名: N-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 14.779615
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8018985
• LogD (pH = 7.4): -1.0478339
• Log P: -0.407881
• 摩尔折射率: 83.596 cm^3
• 极化性: 31.247309 Å^3
• 极化表面积: 96.17 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: 3
• Log P: -0.71
• LOG S: -2.04
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5