4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 387932
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H23N7/c1-12-14-6-4-5-7-16(14)23-18(22-12)10-21-19-20-9-8-17(24-19)15-11-26(3)25-13(15)2/h8-9,11H,4-7,10H2,1-3H3,(H,20,21,24)
• InChIKey: NPIMCHDIIUPZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.324494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.534416
• LogD (pH = 7.4): 2.5365224
• Log P: 2.5365498
• 摩尔折射率: 113.5587 cm^3
• 极化性: 38.85542 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.41
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4