N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 723729
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-18(13-23-20(25-14)16-6-4-10-22-11-16)21(26)24-12-17-9-8-15-5-2-3-7-19(15)27-17/h2-7,10-11,13,17H,8-9,12H2,1H3,(H,24,26)/t17-/m1/s1
• InChIKey: KCJXHUFIXRNXID-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.453799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4814463
• LogD (pH = 7.4): 2.4896567
• Log P: 2.4897628
• 摩尔折射率: 112.6761 cm^3
• 极化性: 39.352055 Å^3
• 极化表面积: 77.0 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: 1
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4