4-[4-(thiomorpholin-4-yl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 668519
• 分子式: C17H28N6S
• 平均质量: 348.50942
• 单一同位素质量: 348.20961593
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)N2CCSCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H28N6S/c18-17-20-15-2-6-19-5-1-14(15)16(21-17)23-7-3-13(4-8-23)22-9-11-24-12-10-22/h13,19H,1-12H2,(H2,18,20,21)
• InChIKey: JHBGOOBQSHSTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(thiomorpholin-4-yl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[4-(thiomorpholin-4-yl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(4-thiomorpholin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.577766
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.6711817
• LogD (pH = 7.4): -2.5556576
• Log P: 0.90678376
• 摩尔折射率: 103.6568 cm^3
• 极化性: 38.525925 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.28
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2