(1R,2S)-N-butyl-2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclohexane-1-carboxamide

• ChemBase编号: 830976
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NCCCC)CCCC2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C20H30N4O2/c1-3-5-10-21-19(25)15-8-6-7-9-16(15)20(26)24-12-14-11-22-18(4-2)23-17(14)13-24/h11,15-16H,3-10,12-13H2,1-2H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: RLXCPIMRNRKMFH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-butyl-2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-butyl-2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-butyl-2-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.283757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3108785
• LogD (pH = 7.4): 2.3109574
• Log P: 2.3109584
• 摩尔折射率: 100.8545 cm^3
• 极化性: 38.887478 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.13
• LOG S: -2.78
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6