2-amino-1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 641447
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(c2c(nc1c1occc1)CCN(C(=O)CN)CC2)N1CC=CC1
• Canonical SMILES: NCC(=O)N1CCc2c(CC1)c(nc(n2)c1ccco1)N1CC=CC1
• InChI: InChI=1S/C18H21N5O2/c19-12-16(24)22-9-5-13-14(6-10-22)20-17(15-4-3-11-25-15)21-18(13)23-7-1-2-8-23/h1-4,11H,5-10,12,19H2
• InChIKey: KBUCRMHXTHUVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[4-(2,5-dihydropyrrol-1-yl)-2-(furan-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(2-furyl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1643647
• LogD (pH = 7.4): 0.56371695
• Log P: 1.3682947
• 摩尔折射率: 107.2764 cm^3
• 极化性: 36.28177 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.13
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3