1-(azepan-1-yl)-3-({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol

• ChemBase编号: 783267
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCC(CN1CCCCCC1)O
• Canonical SMILES: CCc1nc(NCC(CN2CCCCCC2)O)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H33N5O/c1-2-18-22-17-8-10-20-9-7-16(17)19(23-18)21-13-15(25)14-24-11-5-3-4-6-12-24/h15,20,25H,2-14H2,1H3,(H,21,22,23)
• InChIKey: UJQDJTFSPDVLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• 别名: 1-azepan-1-yl-3-[(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.509009
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.8610387
• LogD (pH = 7.4): -2.1193995
• Log P: 1.8776685
• 摩尔折射率: 103.9403 cm^3
• 极化性: 39.278275 Å^3
• 极化表面积: 73.31 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: 5
• 质子供体: 3
• Log P: 2.66
• LOG S: -3.0
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6