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

• ChemBase编号: 387523
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCC1c2c(CCO1)cccc2
• Canonical SMILES: c1ccc(nc1)c1nc(NCC2OCCc3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C22H23N5O/c1-2-6-16-15(5-1)9-12-28-20(16)14-25-21-17-8-11-23-13-19(17)26-22(27-21)18-7-3-4-10-24-18/h1-7,10,20,23H,8-9,11-14H2,(H,25,26,27)
• InChIKey: LJIFMUWZOGZZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(3,4-dihydro-1H-isochromen-1-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: 18.508335
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6171482
• LogD (pH = 7.4): 2.3719378
• Log P: 3.1487918
• 摩尔折射率: 120.7831 cm^3
• 极化性: 42.150425 Å^3
• 极化表面积: 71.96 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: 2.45
• LOG S: -3.0
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 4