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

• ChemBase编号: 342569
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(nc(nc1CCN(Cc1cnccc1)CC2)CC1CC1)NCCO
• Canonical SMILES: OCCNc1nc(CC2CC2)nc2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c26-11-8-22-20-17-5-9-25(14-16-2-1-7-21-13-16)10-6-18(17)23-19(24-20)12-15-3-4-15/h1-2,7,13,15,26H,3-6,8-12,14H2,(H,22,23,24)
• InChIKey: WGOMNJIIVVCZDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585761
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0744971
• LogD (pH = 7.4): 0.8383909
• Log P: 1.758304
• 摩尔折射率: 104.6058 cm^3
• 极化性: 39.077637 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -0.63
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 7