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

• ChemBase编号: 642023
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)NC(c1nccs1)C
• Canonical SMILES: CC(c1nccs1)Nc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C18H25N5S/c1-12(18-20-10-11-24-18)21-17-14-6-8-19-9-7-15(14)22-16(23-17)13-4-2-3-5-13/h10-13,19H,2-9H2,1H3,(H,21,22,23)
• InChIKey: ZDOKSPVCCZNQRM-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 17.146656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11748815
• LogD (pH = 7.4): 1.0788907
• Log P: 3.2000875
• 摩尔折射率: 98.8319 cm^3
• 极化性: 37.137856 Å^3
• 极化表面积: 62.73 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: 2.84
• LOG S: -3.12
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4