N-(1,4-dioxan-2-ylmethyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 685608
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCC1OCCOC1
• Canonical SMILES: C1COC(CO1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-2-4-13(5-3-1)17-21-16-11-19-7-6-15(16)18(22-17)20-10-14-12-23-8-9-24-14/h1-5,14,19H,6-12H2,(H,20,21,22)
• InChIKey: BFWPJAZIUUVBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.901152
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6110938
• LogD (pH = 7.4): 1.144376
• Log P: 1.945126
• 摩尔折射率: 104.4643 cm^3
• 极化性: 36.051228 Å^3
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -0.84
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 4