N2,N2-dimethyl-N4-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 677319
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1c(nc2c(c1NC1CCN(CC3OCCC3)CC1)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NC2CCN(CC2)CC2CCCO2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C19H32N6O/c1-24(2)19-22-17-12-20-8-5-16(17)18(23-19)21-14-6-9-25(10-7-14)13-15-4-3-11-26-15/h14-15,20H,3-13H2,1-2H3,(H,21,22,23)
• InChIKey: NKQDAYRPGXJAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.184212
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.244355
• LogD (pH = 7.4): -0.8013942
• Log P: 1.0289054
• 摩尔折射率: 107.3454 cm^3
• 极化性: 39.91629 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.12
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5