(1R,2S)-1-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 504513
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(nc2c1CCNCC2)COCC)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: CCOCc1nc(N[C@H]2[C@@H](O)Cc3c2cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H26N4O2/c1-2-26-12-18-22-16-8-10-21-9-7-15(16)20(23-18)24-19-14-6-4-3-5-13(14)11-17(19)25/h3-6,17,19,21,25H,2,7-12H2,1H3,(H,22,23,24)/t17-,19+/m0/s1
• InChIKey: RQHKSQKTORMQIP-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-1-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1R,2S)-1-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-2,3-dihydro-1H-inden-2-ol
• 别名: (1R,2S)-1-{[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}indan-2-ol

理论计算性质

JChem

• Acid pKa: 14.356369
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3264661
• LogD (pH = 7.4): -0.12535459
• Log P: 1.9509321
• 摩尔折射率: 103.3457 cm^3
• 极化性: 38.82214 Å^3
• 极化表面积: 79.3 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: 5
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.12
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 5