7-(furan-3-ylmethyl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 597545
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12c(ncnc1CCN(Cc1cocc1)CC2)NCc1cscc1
• Canonical SMILES: o1ccc(c1)CN1CCc2c(CC1)c(ncn2)NCc1ccsc1
• InChI: InChI=1S/C18H20N4OS/c1-5-22(10-15-3-7-23-11-15)6-2-17-16(1)18(21-13-20-17)19-9-14-4-8-24-12-14/h3-4,7-8,11-13H,1-2,5-6,9-10H2,(H,19,20,21)
• InChIKey: UCBVOJUFFSKGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-3-ylmethyl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-3-ylmethyl)-N-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(3-furylmethyl)-N-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.309423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15163766
• LogD (pH = 7.4): 1.9318033
• Log P: 2.7863748
• 摩尔折射率: 98.1035 cm^3
• 极化性: 36.06762 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.08
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5