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

• ChemBase编号: 436151
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCC(c1cnccc1)O
• Canonical SMILES: CCOCc1nc(NCC(c2cccnc2)O)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H25N5O2/c1-2-25-12-17-22-15-6-9-19-8-5-14(15)18(23-17)21-11-16(24)13-4-3-7-20-10-13/h3-4,7,10,16,19,24H,2,5-6,8-9,11-12H2,1H3,(H,21,22,23)
• InChIKey: XELKKLFYKMCDFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.852728
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7101297
• LogD (pH = 7.4): -1.4543948
• Log P: 0.6245673
• 摩尔折射率: 98.209 cm^3
• 极化性: 36.895657 Å^3
• 极化表面积: 92.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.26
• LOG S: 0.38
• 极化表面积: 92.19 Å^2
• 可自由旋转的化学键: 7