7-cyclobutanecarbonyl-2-methyl-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 627518
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C1CCC1)CC2)NC1CCSC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CCSC1)C(=O)C1CCC1
• InChI: InChI=1S/C18H26N4OS/c1-12-19-16-6-9-22(18(23)13-3-2-4-13)8-5-15(16)17(20-12)21-14-7-10-24-11-14/h13-14H,2-11H2,1H3,(H,19,20,21)
• InChIKey: FRXPDLAJVUMDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutanecarbonyl-2-methyl-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-cyclobutanecarbonyl-2-methyl-N-(thiolan-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(cyclobutylcarbonyl)-2-methyl-N-(tetrahydro-3-thienyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.876476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6950256
• LogD (pH = 7.4): 2.0831237
• Log P: 2.0912416
• 摩尔折射率: 99.8966 cm^3
• 极化性: 37.46475 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.51
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3