N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine

• ChemBase编号: 450820
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CC2(OC1)CCNCC2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C17H23N5O/c1-11-7-12(2)21-15-14(11)16(20-10-19-15)22-13-8-17(23-9-13)3-5-18-6-4-17/h7,10,13,18H,3-6,8-9H2,1-2H3,(H,19,20,21,22)
• InChIKey: FLKYADVEEROYII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine
• IUPAC传统名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine
• 别名: 5,7-dimethyl-N-1-oxa-8-azaspiro[4.5]dec-3-ylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.665758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.516281
• LogD (pH = 7.4): -1.8076009
• Log P: 0.7131751
• 摩尔折射率: 92.0125 cm^3
• 极化性: 34.641903 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.15
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 2