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

• ChemBase编号: 356141
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCN1OCCC1)CC2)NC1CC=CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1CC=CC1)CCN1CCCO1
• InChI: InChI=1S/C19H27N5O2/c25-18(8-12-24-9-3-13-26-24)23-10-6-16-17(7-11-23)20-14-21-19(16)22-15-4-1-2-5-15/h1-2,14-15H,3-13H2,(H,20,21,22)
• InChIKey: UYLRNQRNOBTTAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.72778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2123224
• LogD (pH = 7.4): 0.26570103
• Log P: 0.26642662
• 摩尔折射率: 103.0371 cm^3
• 极化性: 38.30491 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.7
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5