N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 466223
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)c2nc(nc3c2CCCC3)N2CCCC2)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1nc(nc2c1CCCC2)N1CCCC1)C
• InChI: InChI=1S/C26H32N6O/c1-18-15-19(2)32(29-18)21-10-8-9-20(16-21)17-30(3)25(33)24-22-11-4-5-12-23(22)27-26(28-24)31-13-6-7-14-31/h8-10,15-16H,4-7,11-14,17H2,1-3H3
• InChIKey: WSVPMDQPIYXJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3921394
• LogD (pH = 7.4): 4.3935804
• Log P: 4.393599
• 摩尔折射率: 132.9116 cm^3
• 极化性: 49.51223 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -7.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5