N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine

• ChemBase编号: 604091
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H27N5S/c1-13-11-14(2)22-18-17(13)19(21-12-20-18)23-15-3-7-24(8-4-15)16-5-9-25-10-6-16/h11-12,15-16H,3-10H2,1-2H3,(H,20,21,22,23)
• InChIKey: VUBMBXZATKHAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine
• IUPAC传统名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine
• 别名: 5,7-dimethyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.128805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2781577
• LogD (pH = 7.4): -0.019009398
• Log P: 2.1238883
• 摩尔折射率: 108.2606 cm^3
• 极化性: 40.700974 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.98
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3