2-(3-methyl-1H-pyrazol-1-yl)-1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase编号: 634378
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cn1nc(cc1)C)CC2)NC1CCOC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1COCC1)Cn1ccc(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-13-2-8-24(22-13)10-17(25)23-6-3-15-16(4-7-23)19-12-20-18(15)21-14-5-9-26-11-14/h2,8,12,14H,3-7,9-11H2,1H3,(H,19,20,21)
• InChIKey: IKSFCCBRYJNBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-[(3-methyl-1H-pyrazol-1-yl)acetyl]-N-(tetrahydrofuran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.497732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27435517
• LogD (pH = 7.4): -0.22204222
• Log P: -0.22133322
• 摩尔折射率: 110.1342 cm^3
• 极化性: 36.733562 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.21
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4