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

• ChemBase编号: 432039
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(nc2c(c1NCc1cc3c(OCO3)cc1)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCc2ccc3c(c2)OCO3)c2c(n1)CNCC2
• InChI: InChI=1S/C20H19N5O2/c1-2-14(10-21-6-1)19-24-16-11-22-7-5-15(16)20(25-19)23-9-13-3-4-17-18(8-13)27-12-26-17/h1-4,6,8,10,22H,5,7,9,11-12H2,(H,23,24,25)
• InChIKey: FXNSPEKJZVNCQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.982452
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.08085403
• LogD (pH = 7.4): 1.6826192
• Log P: 2.4752455
• 摩尔折射率: 112.8987 cm^3
• 极化性: 39.190533 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: 1.2
• LOG S: -1.85
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 4