N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 504914
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: n1c2c(oc1CNC(=O)c1cnc(nc1)c1cnccc1)cccc2C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H15N5O2/c1-12-4-2-6-15-17(12)24-16(26-15)11-23-19(25)14-9-21-18(22-10-14)13-5-3-7-20-8-13/h2-10H,11H2,1H3,(H,23,25)
• InChIKey: AVZRCFMUZFVDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.732652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0438192
• LogD (pH = 7.4): 2.052032
• Log P: 2.0521398
• 摩尔折射率: 105.5975 cm^3
• 极化性: 37.451527 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 1.77
• LOG S: -3.23
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4