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

• ChemBase编号: 445904
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(nc2c(c1NCCN1C(=O)NCC1)CCN(CC2)C)c1occc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCCN1CCNC1=O)c1ccco1
• InChI: InChI=1S/C18H24N6O2/c1-23-8-4-13-14(5-9-23)21-17(15-3-2-12-26-15)22-16(13)19-6-10-24-11-7-20-18(24)25/h2-3,12H,4-11H2,1H3,(H,20,25)(H,19,21,22)
• InChIKey: FLEXSNJCRWGTSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.511114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.85158
• LogD (pH = 7.4): -0.07175119
• Log P: 1.0559189
• 摩尔折射率: 110.9558 cm^3
• 极化性: 37.519634 Å^3
• 极化表面积: 86.53 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: 0.29
• LOG S: -3.36
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 5