7-(2-aminoethyl)-2-methyl-N-[2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 436960
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c12c(nc(nc1CCN(CC2)CCN)C)NCCc1sccc1
• Canonical SMILES: NCCN1CCc2c(CC1)nc(nc2NCCc1cccs1)C
• InChI: InChI=1S/C17H25N5S/c1-13-20-16-6-10-22(11-7-18)9-5-15(16)17(21-13)19-8-4-14-3-2-12-23-14/h2-3,12H,4-11,18H2,1H3,(H,19,20,21)
• InChIKey: BPDOXEVNNACALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-aminoethyl)-2-methyl-N-[2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(2-aminoethyl)-2-methyl-N-[2-(thiophen-2-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(2-aminoethyl)-2-methyl-N-[2-(2-thienyl)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): -1.7301567
• LogD (pH = 7.4): 0.16691986
• Log P: 2.1637182
• 摩尔折射率: 98.2012 cm^3
• 极化性: 36.502167 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6