2-(furan-2-yl)-N-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 372373
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(nc2c(c1NCc1sccc1)CCNCC2)c1occc1
• Canonical SMILES: N1CCc2c(CC1)c(NCc1cccs1)nc(n2)c1ccco1
• InChI: InChI=1S/C17H18N4OS/c1-4-15(22-9-1)17-20-14-6-8-18-7-5-13(14)16(21-17)19-11-12-3-2-10-23-12/h1-4,9-10,18H,5-8,11H2,(H,19,20,21)
• InChIKey: LPIRZNPPNNFILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.396818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09864236
• LogD (pH = 7.4): 1.0986143
• Log P: 3.1793878
• 摩尔折射率: 103.2689 cm^3
• 极化性: 34.921246 Å^3
• 极化表面积: 62.98 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: 1.28
• LOG S: -1.67
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4