2-cyclopentyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 445895
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: n1c(nc2c(c1NCCc1nccs1)CCNCC2)C1CCCC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCc1nccs1)C1CCCC1
• InChI: InChI=1S/C18H25N5S/c1-2-4-13(3-1)17-22-15-6-9-19-8-5-14(15)18(23-17)21-10-7-16-20-11-12-24-16/h11-13,19H,1-10H2,(H,21,22,23)
• InChIKey: VJCDEHZOPNGXFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopentyl-N-[2-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46023488
• LogD (pH = 7.4): 0.7426902
• Log P: 2.866372
• 摩尔折射率: 99.0374 cm^3
• 极化性: 37.057194 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 2.79
• LOG S: -3.08
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5