2-(cyclopent-2-en-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 404270
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(ncn1)CCN(C(=O)CC1C=CCC1)CC2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc2c1CCN(CC2)C(=O)CC1C=CCC1
• InChI: InChI=1S/C20H28N4O2/c25-16-5-9-24(10-6-16)20-17-7-11-23(12-8-18(17)21-14-22-20)19(26)13-15-3-1-2-4-15/h1,3,14-16,25H,2,4-13H2
• InChIKey: ASNINKFTXPFUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 1-[7-(cyclopent-2-en-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0476002
• LogD (pH = 7.4): 1.0919771
• Log P: 1.092574
• 摩尔折射率: 103.7823 cm^3
• 极化性: 38.542465 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.86
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3