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

• ChemBase编号: 730875
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(nc2c(c1NCC(c1cnccc1)O)CCNCC2)c1occc1
• Canonical SMILES: OC(c1cccnc1)CNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C19H21N5O2/c25-16(13-3-1-7-21-11-13)12-22-18-14-5-8-20-9-6-15(14)23-19(24-18)17-4-2-10-26-17/h1-4,7,10-11,16,20,25H,5-6,8-9,12H2,(H,22,23,24)
• InChIKey: IYYRVMLFSWWFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(furan-2-yl)-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-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-1-(pyridin-3-yl)ethanol
• 别名: 2-{[2-(2-furyl)-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: 13.852727
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9317359
• LogD (pH = 7.4): -0.6789435
• Log P: 1.4032887
• 摩尔折射率: 110.1846 cm^3
• 极化性: 37.829525 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.46
• LOG S: 0.45
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5