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

• ChemBase编号: 324741
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H29N5O/c1-14-15-6-2-4-8-17(15)24-20(23-14)12-13-22-21(27)11-10-19-16-7-3-5-9-18(16)25-26-19/h2-13H2,1H3,(H,22,27)(H,25,26)
• InChIKey: HDRMTDJYWOCYGH-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-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.326523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.77466
• LogD (pH = 7.4): 2.7758725
• Log P: 2.775888
• 摩尔折射率: 106.5997 cm^3
• 极化性: 40.08295 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.71
• LOG S: -3.34
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6