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

• ChemBase编号: 589607
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(nc2c(c1NCC1OCCOC1)CCNC2)c1cnccc1
• Canonical SMILES: C1COC(CO1)CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C17H21N5O2/c1-2-12(8-18-4-1)16-21-15-10-19-5-3-14(15)17(22-16)20-9-13-11-23-6-7-24-13/h1-2,4,8,13,19H,3,5-7,9-11H2,(H,20,21,22)
• InChIKey: UEQPQOUSBYGILZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: 0.08
• 极化表面积: 81.19 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.843699
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8452568
• LogD (pH = 7.4): -0.08179292
• Log P: 0.71135896
• 摩尔折射率: 102.3074 cm^3
• 极化性: 35.16275 Å^3
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 4