N-(2-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 428252
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(=CCC1)CCNC(=O)N1CCCC1
• Canonical SMILES: O=c1cc(CN2CCC=C(C2)CCNC(=O)N2CCCC2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H25N5O3/c23-15-10-14(19-16(24)20-15)12-21-7-3-4-13(11-21)5-6-18-17(25)22-8-1-2-9-22/h4,10H,1-3,5-9,11-12H2,(H,18,25)(H2,19,20,23,24)
• InChIKey: CKQWUGXNQIYVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-{1-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)pyrrolidine-1-carboxamide
• 别名: N-(2-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.690702
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6548865
• LogD (pH = 7.4): -1.1170433
• Log P: -0.8642096
• 摩尔折射率: 96.0876 cm^3
• 极化性: 35.70927 Å^3
• 极化表面积: 93.78 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: -0.43
• LOG S: -2.68
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5