2-methyl-7-[3-(methylsulfanyl)propyl]-N-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 474791
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)CCCSC)NCC1COCC1
• Canonical SMILES: CSCCCN1CCc2c(CC1)nc(nc2NCC1COCC1)C
• InChI: InChI=1S/C18H30N4OS/c1-14-20-17-5-9-22(7-3-11-24-2)8-4-16(17)18(21-14)19-12-15-6-10-23-13-15/h15H,3-13H2,1-2H3,(H,19,20,21)
• InChIKey: HWBQVBQZNNWZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[3-(methylsulfanyl)propyl]-N-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-7-[3-(methylsulfanyl)propyl]-N-(oxolan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-7-[3-(methylthio)propyl]-N-(tetrahydrofuran-3-ylmethyl)-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: 1
• LogD (pH = 5.5): -1.2017603
• LogD (pH = 7.4): 0.59105426
• Log P: 1.9838053
• 摩尔折射率: 104.3145 cm^3
• 极化性: 39.043568 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.64
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7