2-methyl-N-(1,4-oxazepan-6-ylmethyl)thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 790400
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(c2c(nc(n1)C)ccs2)NCC1CNCCOC1
• Canonical SMILES: Cc1nc(NCC2CNCCOC2)c2c(n1)ccs2
• InChI: InChI=1S/C13H18N4OS/c1-9-16-11-2-5-19-12(11)13(17-9)15-7-10-6-14-3-4-18-8-10/h2,5,10,14H,3-4,6-8H2,1H3,(H,15,16,17)
• InChIKey: BPTIKMCUXAYSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
• 别名: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.996984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0728137
• LogD (pH = 7.4): -0.8086752
• Log P: 1.3027449
• 摩尔折射率: 77.1784 cm^3
• 极化性: 30.150688 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -1.62
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3