5,7-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 541198
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C20H25N5O2/c1-13-10-14(2)24-20-18(13)19(22-12-23-20)21-11-16(17-5-4-15(3)27-17)25-6-8-26-9-7-25/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,21,22,23,24)
• InChIKey: CKUPLESVTGAEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.697575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1688823
• LogD (pH = 7.4): 2.0503547
• Log P: 2.0886142
• 摩尔折射率: 107.2734 cm^3
• 极化性: 39.91067 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.28
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5