1-[7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

• ChemBase编号: 693997
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(c2c(ncn1)CCN(Cc1cscc1)CC2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc2c1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C18H24N4OS/c23-15-1-8-22(9-2-15)18-16-3-6-21(11-14-5-10-24-12-14)7-4-17(16)19-13-20-18/h5,10,12-13,15,23H,1-4,6-9,11H2
• InChIKey: MRYFXZGBMIIEJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9676217
• LogD (pH = 7.4): 0.7959736
• Log P: 1.8749814
• 摩尔折射率: 98.9366 cm^3
• 极化性: 36.869728 Å^3
• 极化表面积: 52.49 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: 1.29
• LOG S: -1.8
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3