N-[(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 625020
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(Cc2cnc(nc2)C(C)C)CC1
• Canonical SMILES: CC(c1ncc(cn1)CN1CCC(C1)CNC(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)17-20-9-15(10-21-17)12-23-7-5-14(11-23)8-22-18(24)16-4-3-6-19-16/h3-4,6,9-10,13-14,19H,5,7-8,11-12H2,1-2H3,(H,22,24)
• InChIKey: FEJOPODNGZMUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-({1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9487799
• LogD (pH = 7.4): 0.8166365
• Log P: 1.4665095
• 摩尔折射率: 95.3414 cm^3
• 极化性: 35.96945 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.25
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6