4-({[7-(furan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 684162
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(scc1CNc1c2c(ncn1)CCN(Cc1cocc1)CC2)N
• Canonical SMILES: Nc1scc(n1)CNc1ncnc2c1CCN(CC2)Cc1ccoc1
• InChI: InChI=1S/C17H20N6OS/c18-17-22-13(10-25-17)7-19-16-14-1-4-23(8-12-3-6-24-9-12)5-2-15(14)20-11-21-16/h3,6,9-11H,1-2,4-5,7-8H2,(H2,18,22)(H,19,20,21)
• InChIKey: KMDJJUBLDOHOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[7-(furan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: 4-({[7-(furan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-1,3-thiazol-2-amine
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-7-(3-furylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.65764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0636756
• LogD (pH = 7.4): 0.74697834
• Log P: 1.6015215
• 摩尔折射率: 99.8576 cm^3
• 极化性: 36.35692 Å^3
• 极化表面积: 93.1 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: 1.31
• LOG S: -1.91
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 5