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

• ChemBase编号: 643498
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(c(C(=O)NCC2Cc3c(OC2)cccc3)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-12-15(10-20-18(21-12)22(2)3)17(23)19-9-13-8-14-6-4-5-7-16(14)24-11-13/h4-7,10,13H,8-9,11H2,1-3H3,(H,19,23)
• InChIKey: QDHDTMMTDTVDRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0990925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8297167
• LogD (pH = 7.4): 1.830699
• Log P: 1.8307116
• 摩尔折射率: 94.1355 cm^3
• 极化性: 34.874584 Å^3
• 极化表面积: 67.35 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: 3.06
• LOG S: -4.19
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4