N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 629218
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nc2c(c(n1)C)CCCC2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H29N5O/c1-13-17-7-5-6-8-18(17)23-19(22-13)11-12-21-20(26)10-9-16-14(2)24-25(4)15(16)3/h5-12H2,1-4H3,(H,21,26)
• InChIKey: IPMZHGJKXSJEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.464083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1368678
• LogD (pH = 7.4): 2.1396942
• Log P: 2.1397302
• 摩尔折射率: 114.467 cm^3
• 极化性: 38.888004 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.61
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6