3-(carbamoylamino)-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 792632
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCNC(=O)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCNC(=O)N)C1CCCC1
• InChI: InChI=1S/C18H25N5O4/c1-27-16-11(9-21-15(24)6-7-20-18(19)26)8-13-14(22-16)10-23(17(13)25)12-4-2-3-5-12/h8,12H,2-7,9-10H2,1H3,(H,21,24)(H3,19,20,26)
• InChIKey: QURZXORAXWMLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylamino)-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(carbamoylamino)-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• 别名: 3-[(aminocarbonyl)amino]-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.785091
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.57944983
• LogD (pH = 7.4): -0.57944804
• Log P: -0.57944787
• 摩尔折射率: 98.092 cm^3
• 极化性: 37.235767 Å^3
• 极化表面积: 126.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.89
• LOG S: -2.49
• 极化表面积: 126.65 Å^2
• 可自由旋转的化学键: 7