N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-4-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 766679
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNc1nc(ccn1)C(C)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNc1nccc(n1)C(C)C
• InChI: InChI=1S/C17H29N5/c1-14(2)15-4-7-18-16(20-15)19-12-17(5-6-17)13-22-10-8-21(3)9-11-22/h4,7,14H,5-6,8-13H2,1-3H3,(H,18,19,20)
• InChIKey: QZCRVYYKBHHHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-4-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine
• 别名: 4-isopropyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.68022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73587835
• LogD (pH = 7.4): 1.0484275
• Log P: 2.009865
• 摩尔折射率: 92.5467 cm^3
• 极化性: 35.139698 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 1.4
• LOG S: -2.47
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6