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

• ChemBase编号: 737656
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc(nc2c1CCNC2)C)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1nc(NCC2COc3c(O2)cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C17H20N4O2/c1-11-20-14-9-18-7-6-13(14)17(21-11)19-8-12-10-22-15-4-2-3-5-16(15)23-12/h2-5,12,18H,6-10H2,1H3,(H,19,20,21)
• InChIKey: JZOSJSJYHNFWSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.146664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.59817576
• LogD (pH = 7.4): 1.1392695
• Log P: 1.7424775
• 摩尔折射率: 88.606 cm^3
• 极化性: 33.42948 Å^3
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.67
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 3