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

• ChemBase编号: 698867
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCCO)c1cnc(nc1)C1CC1
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C18H22N6O2/c25-8-5-19-17-14-3-6-24(7-4-15(14)22-11-23-17)18(26)13-9-20-16(21-10-13)12-1-2-12/h9-12,25H,1-8H2,(H,19,22,23)
• InChIKey: HPARZACYIMZSPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585202
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.04833005
• LogD (pH = 7.4): 0.102956906
• Log P: 0.10370084
• 摩尔折射率: 99.181 cm^3
• 极化性: 36.022778 Å^3
• 极化表面积: 104.13 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: 6
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.25
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 5