3-ethyl-1-[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol

• ChemBase编号: 387954
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)c1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-2-20(26)9-5-13-25(14-20)19-15-7-11-21-12-8-16(15)23-18(24-19)17-6-3-4-10-22-17/h3-4,6,10,21,26H,2,5,7-9,11-14H2,1H3
• InChIKey: ZSHGQFGPIGHEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol
• IUPAC传统名: 3-ethyl-1-[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol
• 别名: 3-ethyl-1-(2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.402947
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.60122055
• LogD (pH = 7.4): 0.5929899
• Log P: 2.6779795
• 摩尔折射率: 113.7471 cm^3
• 极化性: 39.85007 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.63
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3