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

• ChemBase编号: 612177
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(C(=O)CC(C1)CNc1c2c(ncn1)CCNCC2)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H27N5O/c24-17-9-13(11-23(17)14-3-1-2-4-14)10-20-18-15-5-7-19-8-6-16(15)21-12-22-18/h12-14,19H,1-11H2,(H,20,21,22)
• InChIKey: WROAKXSYLJZKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6636634
• LogD (pH = 7.4): -1.562872
• Log P: 0.5208897
• 摩尔折射率: 95.5724 cm^3
• 极化性: 35.853657 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.29
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4