1-{4-[(2-hydroxyethyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 454930
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12c(nc(nc1CCN(C(=O)C(Cn1nccc1)C)CC2)C)NCCO
• Canonical SMILES: OCCNc1nc(C)nc2c1CCN(CC2)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C18H26N6O2/c1-13(12-24-8-3-6-20-24)18(26)23-9-4-15-16(5-10-23)21-14(2)22-17(15)19-7-11-25/h3,6,8,13,25H,4-5,7,9-12H2,1-2H3,(H,19,21,22)
• InChIKey: WUDBCILWNPTJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxyethyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-hydroxyethyl)amino]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 2-({2-methyl-7-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585509
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.022218822
• LogD (pH = 7.4): 0.41860983
• Log P: 0.4269938
• 摩尔折射率: 112.1232 cm^3
• 极化性: 37.385674 Å^3
• 极化表面积: 96.17 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: 0.55
• LOG S: -2.28
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6