dimethyl[(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methyl]amine

• ChemBase编号: 755261
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C14H21N5O/c1-18(2)7-11-8-19(5-6-20-9-11)14-12-3-4-15-13(12)16-10-17-14/h3-4,10-11H,5-9H2,1-2H3,(H,15,16,17)
• InChIKey: SLJARMUXAFGQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methyl]amine
• 别名: N,N-dimethyl-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanamine

理论计算性质

JChem

• Acid pKa: 13.569304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7486427
• LogD (pH = 7.4): -1.0306038
• Log P: 1.0723908
• 摩尔折射率: 80.1545 cm^3
• 极化性: 30.440989 Å^3
• 极化表面积: 57.28 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: 1
• Log P: 0.24
• LOG S: -0.41
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 3