N2,N2-dimethyl-N4-[2-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 407470
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(nc2c(c1NCC(Oc1cnccc1)C)CCNC2)N(C)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C17H24N6O/c1-12(24-13-5-4-7-18-10-13)9-20-16-14-6-8-19-11-15(14)21-17(22-16)23(2)3/h4-5,7,10,12,19H,6,8-9,11H2,1-3H3,(H,20,21,22)
• InChIKey: ISXZXEWARJOEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-[2-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-[2-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-[2-(pyridin-3-yloxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.321262
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9731175
• LogD (pH = 7.4): 0.81857973
• Log P: 1.4264624
• 摩尔折射率: 96.4537 cm^3
• 极化性: 35.63858 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.41
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6