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

• ChemBase编号: 525674
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(ncnc1CCN(C(=O)c1cc(ncc1)CCC)CC2)NCCO
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)c1ccnc(c1)CCC
• InChI: InChI=1S/C19H25N5O2/c1-2-3-15-12-14(4-7-20-15)19(26)24-9-5-16-17(6-10-24)22-13-23-18(16)21-8-11-25/h4,7,12-13,25H,2-3,5-6,8-11H2,1H3,(H,21,22,23)
• InChIKey: MYJFQVDOHUKBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(2-propylpyridine-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[7-(2-propylpyridine-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-{[7-(2-propylisonicotinoyl)-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.80183953
• LogD (pH = 7.4): 0.8656477
• Log P: 0.86651003
• 摩尔折射率: 102.1556 cm^3
• 极化性: 37.603558 Å^3
• 极化表面积: 91.24 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: 2
• Log P: 0.63
• LOG S: -2.33
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6