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

• ChemBase编号: 524419
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc(nc2c1CCNC2)C)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: Cc1nc(NCC2CCCN(C2)Cc2ccccc2)c2c(n1)CNCC2
• InChI: InChI=1S/C21H29N5/c1-16-24-20-13-22-10-9-19(20)21(25-16)23-12-18-8-5-11-26(15-18)14-17-6-3-2-4-7-17/h2-4,6-7,18,22H,5,8-15H2,1H3,(H,23,24,25)
• InChIKey: PJNQPVKZNHNYDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9052308
• LogD (pH = 7.4): 0.4755085
• Log P: 2.6863396
• 摩尔折射率: 108.6723 cm^3
• 极化性: 40.979076 Å^3
• 极化表面积: 53.08 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: 2.16
• LOG S: -2.6
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5