N4-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 618606
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1c(nc2c(c1NCCCn1c(C3CC3)ccn1)CCNCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCCn2nccc2C2CC2)c2c(n1)CCNCC2)C
• InChI: InChI=1S/C19H29N7/c1-25(2)19-23-16-7-11-20-10-6-15(16)18(24-19)21-9-3-13-26-17(8-12-22-26)14-4-5-14/h8,12,14,20H,3-7,9-11,13H2,1-2H3,(H,21,23,24)
• InChIKey: QTAIYAMYVZMWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[3-(5-cyclopropylpyrazol-1-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N~2~,N~2~-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.78157
• LogD (pH = 7.4): -0.43559203
• Log P: 1.7333943
• 摩尔折射率: 118.5399 cm^3
• 极化性: 39.0678 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.23
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 7