N,N-dimethyl-7-(1-methylpiperidine-3-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 847213
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1CN(CCC1)C)CC2)N(C)C
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C21H28N6O/c1-25(2)20-17-8-12-27(21(28)16-5-4-11-26(3)13-16)14-18(17)23-19(24-20)15-6-9-22-10-7-15/h6-7,9-10,16H,4-5,8,11-14H2,1-3H3
• InChIKey: YAFOVUNQFLBVSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2864435
• LogD (pH = 7.4): 0.391276
• Log P: 1.9992551
• 摩尔折射率: 121.8922 cm^3
• 极化性: 42.424103 Å^3
• 极化表面积: 65.46 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: 0
• Log P: 1.2
• LOG S: -3.0
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3