N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 749137
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H25N5O/c1-3-11-26-15(2)18(13-24-26)19-8-10-22-21(25-19)23-14-20-17-7-5-4-6-16(17)9-12-27-20/h4-8,10,13,20H,3,9,11-12,14H2,1-2H3,(H,22,23,25)
• InChIKey: AWUSTNVKYSFTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.3638935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5155923
• LogD (pH = 7.4): 3.5182462
• Log P: 3.5182803
• 摩尔折射率: 119.5879 cm^3
• 极化性: 41.499157 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.83
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6