N-(1-{2-amino-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 549082
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: c1(nc(nc2c1CCNC2)N)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)Nc2ncccn2)c2c(n1)CNCC2
• InChI: InChI=1S/C16H22N8/c17-15-22-13-10-18-7-2-12(13)14(23-15)24-8-3-11(4-9-24)21-16-19-5-1-6-20-16/h1,5-6,11,18H,2-4,7-10H2,(H2,17,22,23)(H,19,20,21)
• InChIKey: FQURJQXIDPMOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-amino-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1-{2-amino-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-2-amine
• 别名: 4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.164911
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.02134
• LogD (pH = 7.4): -0.29157484
• Log P: 0.3197424
• 摩尔折射率: 96.4713 cm^3
• 极化性: 34.493362 Å^3
• 极化表面积: 104.88 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: 5
• 质子供体: 3
• Log P: -0.2
• LOG S: -1.71
• 极化表面积: 104.88 Å^2
• 可自由旋转的化学键: 3