N-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-2,4-dimethylbenzamide

• ChemBase编号: 469642
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(ncc(CN2CC(CNC(=O)c3c(cc(cc3)C)C)CC2)cn1)N
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCC1CCN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H25N5O/c1-13-3-4-17(14(2)7-13)18(25)21-8-15-5-6-24(11-15)12-16-9-22-19(20)23-10-16/h3-4,7,9-10,15H,5-6,8,11-12H2,1-2H3,(H,21,25)(H2,20,22,23)
• InChIKey: UYXIRKNQVDPDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-2,4-dimethylbenzamide
• IUPAC传统名: N-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-2,4-dimethylbenzamide
• 别名: N-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.523613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.605392
• LogD (pH = 7.4): 1.1519253
• Log P: 1.8096228
• 摩尔折射率: 101.6081 cm^3
• 极化性: 37.47746 Å^3
• 极化表面积: 84.14 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: 1.21
• LOG S: -2.71
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5