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

• ChemBase编号: 387870
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c2c(ncn1)CNCC2)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)NC1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C16H21N7/c1-5-18-16(19-6-1)22-12-3-8-23(9-4-12)15-13-2-7-17-10-14(13)20-11-21-15/h1,5-6,11-12,17H,2-4,7-10H2,(H,18,19,22)
• InChIKey: FZKIHHYBRJZZRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167947
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8158082
• LogD (pH = 7.4): -0.09715374
• Log P: 0.46988234
• 摩尔折射率: 91.8249 cm^3
• 极化性: 33.345707 Å^3
• 极化表面积: 78.86 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: 2
• Log P: -0.31
• LOG S: -1.51
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 3