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

• ChemBase编号: 638489
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(ncnc1CCN(C(=O)CCc1ccncc1)CC2)NCC(C)C
• Canonical SMILES: CC(CNc1ncnc2c1CCN(CC2)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C20H27N5O/c1-15(2)13-22-20-17-7-11-25(12-8-18(17)23-14-24-20)19(26)4-3-16-5-9-21-10-6-16/h5-6,9-10,14-15H,3-4,7-8,11-13H2,1-2H3,(H,22,23,24)
• InChIKey: WFCWRHRZLROFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylpropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-methylpropyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: N-isobutyl-7-(3-pyridin-4-ylpropanoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.481913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7750803
• LogD (pH = 7.4): 1.9466586
• Log P: 1.9491746
• 摩尔折射率: 104.4405 cm^3
• 极化性: 39.10033 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.68
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6