2-amino-5-ethyl-4-[2-(ethylamino)pyrimidin-5-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 501793
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(c(c(c(nc1N)C(C)C)CC)c1cnc(nc1)NCC)C#N
• Canonical SMILES: CCNc1ncc(cn1)c1c(C#N)c(N)nc(c1CC)C(C)C
• InChI: InChI=1S/C17H22N6/c1-5-12-14(11-8-21-17(20-6-2)22-9-11)13(7-18)16(19)23-15(12)10(3)4/h8-10H,5-6H2,1-4H3,(H2,19,23)(H,20,21,22)
• InChIKey: VXLFSDZRUBAIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-ethyl-4-[2-(ethylamino)pyrimidin-5-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-ethyl-4-[2-(ethylamino)pyrimidin-5-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-amino-5-ethyl-4-[2-(ethylamino)pyrimidin-5-yl]-6-isopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.92067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.930645
• LogD (pH = 7.4): 2.9420235
• Log P: 2.9421706
• 摩尔折射率: 94.7606 cm^3
• 极化性: 35.446747 Å^3
• 极化表面积: 100.51 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: 4
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.88
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 5