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

• ChemBase编号: 711422
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCC1OCCOC1
• Canonical SMILES: C1COC(CO1)CNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-2-5-19-14(3-1)17-21-15-10-18-6-4-13(15)16(22-17)20-9-12-11-23-7-8-24-12/h1-3,5,12,18H,4,6-11H2,(H,20,21,22)
• InChIKey: HAGRLVHFRFFRBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.645975
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.433231
• LogD (pH = 7.4): 0.32155937
• Log P: 1.0984721
• 摩尔折射率: 101.9354 cm^3
• 极化性: 35.169254 Å^3
• 极化表面积: 81.19 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: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: 0.08
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 4