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

• ChemBase编号: 782247
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nc2c(c1NCC1CN(C(=O)C1)CC)CCNCC2)c1occc1
• Canonical SMILES: CCN1CC(CC1=O)CNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C19H25N5O2/c1-2-24-12-13(10-17(24)25)11-21-18-14-5-7-20-8-6-15(14)22-19(23-18)16-4-3-9-26-16/h3-4,9,13,20H,2,5-8,10-12H2,1H3,(H,21,22,23)
• InChIKey: VKPNCHJCLIFMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-({[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-ethyl-4-({[2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}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): -2.1794918
• LogD (pH = 7.4): -0.9832449
• Log P: 1.0988133
• 摩尔折射率: 111.7098 cm^3
• 极化性: 38.21251 Å^3
• 极化表面积: 83.29 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: 2
• Log P: -0.21
• LOG S: -2.92
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5