N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 713570
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1c(nccc1c1ncccc1)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H18N4O/c1-2-9-20-16(5-1)17-8-10-21-19(23-17)22-13-14-6-7-18-15(12-14)4-3-11-24-18/h1-2,5-10,12H,3-4,11,13H2,(H,21,22,23)
• InChIKey: RAVFEGZHPVTMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.442946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4515965
• LogD (pH = 7.4): 3.4537842
• Log P: 3.4538121
• 摩尔折射率: 94.0838 cm^3
• 极化性: 36.58658 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.44
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4