N-cyclopropyl-4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 747367
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(N2CC(n3nccc3)C2)nc(nc2c1CCNCC2)NC1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CC(C1)n1cccn1)NC1CC1
• InChI: InChI=1S/C17H23N7/c1-6-19-24(9-1)13-10-23(11-13)16-14-4-7-18-8-5-15(14)21-17(22-16)20-12-2-3-12/h1,6,9,12-13,18H,2-5,7-8,10-11H2,(H,20,21,22)
• InChIKey: PYBJVPZAQGGRKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.061071
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0794199
• LogD (pH = 7.4): -0.75913775
• Log P: 1.4039105
• 摩尔折射率: 106.2438 cm^3
• 极化性: 34.743465 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.24
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4