2-cyclopropyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 629912
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H21N3O2/c1-12-16(10-20-18(22-12)14-6-7-14)19(23)21-9-13-8-15-4-2-3-5-17(15)24-11-13/h2-5,10,13-14H,6-9,11H2,1H3,(H,21,23)
• InChIKey: AAYQMEPQNVUVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.555647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.246165
• LogD (pH = 7.4): 2.2462606
• Log P: 2.246262
• 摩尔折射率: 91.7845 cm^3
• 极化性: 34.76714 Å^3
• 极化表面积: 64.11 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: 2.3
• LOG S: -3.52
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4