N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 622673
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1c2c(c(nc1CNc1cc(ncn1)C1CCNCC1)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2ncnc(c2)C2CCNCC2)nc2c1CCCC2
• InChI: InChI=1S/C19H26N6/c1-13-15-4-2-3-5-16(15)25-19(24-13)11-21-18-10-17(22-12-23-18)14-6-8-20-9-7-14/h10,12,14,20H,2-9,11H2,1H3,(H,21,22,23)
• InChIKey: MLRVNLVIECLDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.734404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2212185
• LogD (pH = 7.4): -0.36463323
• Log P: 2.1252017
• 摩尔折射率: 100.6902 cm^3
• 极化性: 37.48994 Å^3
• 极化表面积: 75.62 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: 2
• Log P: 1.76
• LOG S: -2.6
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4