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

• ChemBase编号: 735858
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(c2c(nc1N)CCN(C(=O)COc1cnccc1)CC2)NCCO
• Canonical SMILES: OCCNc1nc(N)nc2c1CCN(CC2)C(=O)COc1cccnc1
• InChI: InChI=1S/C17H22N6O3/c18-17-21-14-4-8-23(7-3-13(14)16(22-17)20-6-9-24)15(25)11-26-12-2-1-5-19-10-12/h1-2,5,10,24H,3-4,6-9,11H2,(H3,18,20,21,22)
• InChIKey: DPYKLQWVGKJFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4-[(2-hydroxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-{2-amino-4-[(2-hydroxyethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(pyridin-3-yloxy)ethanone
• 别名: 2-({2-amino-7-[(pyridin-3-yloxy)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)ethanol

理论计算性质

Provided by Chembridge

• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3
• Log P: 0.07
• LOG S: -3.18

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.515505
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.0966482
• LogD (pH = 7.4): -0.972209
• Log P: -0.89737546
• 摩尔折射率: 98.2742 cm^3
• 极化性: 36.081722 Å^3
• 极化表面积: 126.49 Å^2