3-[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 457805
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(N2CC(Cc3cc(C(=O)N)ccc3)CC2)c2c(ncn1)CCC2
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H22N4O/c20-18(24)15-4-1-3-13(10-15)9-14-7-8-23(11-14)19-16-5-2-6-17(16)21-12-22-19/h1,3-4,10,12,14H,2,5-9,11H2,(H2,20,24)
• InChIKey: WXQVDULLRFSYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]benzamide
• 别名: 3-{[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.607173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5113237
• LogD (pH = 7.4): 2.8275714
• Log P: 2.8336215
• 摩尔折射率: 95.7088 cm^3
• 极化性: 35.141235 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.51
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4