N,N-dimethyl-1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-amine

• ChemBase编号: 398807
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N1CCC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(CC1)c1nc(nc2c1CCNCC2)c1cccnc1)C
• InChI: InChI=1S/C20H28N6/c1-25(2)16-7-12-26(13-8-16)20-17-5-10-21-11-6-18(17)23-19(24-20)15-4-3-9-22-14-15/h3-4,9,14,16,21H,5-8,10-13H2,1-2H3
• InChIKey: PYNNPOLXGAEBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-amine
• IUPAC传统名: N,N-dimethyl-1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-amine
• 别名: N,N-dimethyl-1-(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.9138966
• LogD (pH = 7.4): -2.5287335
• Log P: 1.9330409
• 摩尔折射率: 116.9045 cm^3
• 极化性: 40.76278 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 1.07
• LOG S: -1.68
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3