2-{[2-(cyclopropylmethyl)-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 791821
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c12c(nc(nc1CCN(Cc1cscc1)CC2)CC1CC1)NCCO
• Canonical SMILES: OCCNc1nc(CC2CC2)nc2c1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C19H26N4OS/c24-9-6-20-19-16-3-7-23(12-15-5-10-25-13-15)8-4-17(16)21-18(22-19)11-14-1-2-14/h5,10,13-14,24H,1-4,6-9,11-12H2,(H,20,21,22)
• InChIKey: RJHFXIQMEOJVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(cyclopropylmethyl)-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-(cyclopropylmethyl)-7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-{[2-(cyclopropylmethyl)-7-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2085855
• LogD (pH = 7.4): 1.6068472
• Log P: 2.7295718
• 摩尔折射率: 103.8685 cm^3
• 极化性: 38.632347 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -2.98
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7