4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 354557
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(N3CC(OCCC3)CN3CCCC3)ncnc1nc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C19H27N5O/c1-14-10-15(2)22-18-17(14)19(21-13-20-18)24-8-5-9-25-16(12-24)11-23-6-3-4-7-23/h10,13,16H,3-9,11-12H2,1-2H3
• InChIKey: GPFZNRVEHJDLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 5,7-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.88335365
• LogD (pH = 7.4): 0.79927784
• Log P: 2.205356
• 摩尔折射率: 101.7614 cm^3
• 极化性: 38.32555 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.82
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3