N-methyl-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 527997
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(noc2c1CCCC2)CN(C(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C19H19N5O2/c1-24(12-16-15-6-2-3-7-17(15)26-23-16)19(25)14-10-21-18(22-11-14)13-5-4-8-20-9-13/h4-5,8-11H,2-3,6-7,12H2,1H3
• InChIKey: JDFSHEFKCRPTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-methyl-2-(3-pyridinyl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8523302
• LogD (pH = 7.4): 1.86054
• Log P: 1.8606459
• 摩尔折射率: 107.8944 cm^3
• 极化性: 36.50942 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 0.78
• LOG S: -2.41
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4