{1-[7-(thiophene-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}methanol

• ChemBase编号: 671477
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1cscc1)CC2)N1CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)c1ncnc2c1CCN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C18H22N4O2S/c23-10-13-1-5-22(9-13)17-15-2-6-21(7-3-16(15)19-12-20-17)18(24)14-4-8-25-11-14/h4,8,11-13,23H,1-3,5-7,9-10H2
• InChIKey: GRZXPEBMQCHLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[7-(thiophene-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}methanol
• IUPAC传统名: {1-[7-(thiophene-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}methanol
• 别名: {1-[7-(3-thienylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.428477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2443521
• LogD (pH = 7.4): 1.2885712
• Log P: 1.2891659
• 摩尔折射率: 99.3839 cm^3
• 极化性: 36.541718 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.18
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3