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

• ChemBase编号: 745307
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCc2c(ncnc2CC1)NCCO)C)C
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-13(2)22-23-15(12)3-4-17(26)24-8-5-14-16(6-9-24)20-11-21-18(14)19-7-10-25/h11,25H,3-10H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: XXALNJWIAIDLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[(2-hydroxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[(2-hydroxyethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}propan-1-one
• 别名: 2-({7-[3-(4,5-dimethyl-1H-pyrazol-3-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: 15.35357
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.06793823
• LogD (pH = 7.4): 0.122777835
• Log P: 0.12352449
• 摩尔折射率: 102.6 cm^3
• 极化性: 37.30706 Å^3
• 极化表面积: 107.03 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: 0.91
• LOG S: -2.59
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 6