N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 434031
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(nc(c2c1CCCC2)C)CCNc1nc(c2cnccc2)ccn1
• Canonical SMILES: Cc1nc(CCNc2nccc(n2)c2cccnc2)nc2c1CCCC2
• InChI: InChI=1S/C20H22N6/c1-14-16-6-2-3-7-18(16)25-19(24-14)9-12-23-20-22-11-8-17(26-20)15-5-4-10-21-13-15/h4-5,8,10-11,13H,2-3,6-7,9,12H2,1H3,(H,22,23,26)
• InChIKey: LAKAPKBJUGQYHS-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]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.434396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9188676
• LogD (pH = 7.4): 2.9497054
• Log P: 2.9501083
• 摩尔折射率: 102.6063 cm^3
• 极化性: 39.399017 Å^3
• 极化表面积: 76.48 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: 1
• Log P: 2.87
• LOG S: -4.85
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5