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

• ChemBase编号: 586556
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: Cc1nc(NCCCn2nccc2C2CC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6/c1-13-22-16-6-10-19-9-5-15(16)18(23-13)20-8-2-12-24-17(7-11-21-24)14-3-4-14/h7,11,14,19H,2-6,8-10,12H2,1H3,(H,20,22,23)
• InChIKey: CAGSJYZZMGTZBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9680524
• LogD (pH = 7.4): -0.7173768
• Log P: 1.4142239
• 摩尔折射率: 108.7897 cm^3
• 极化性: 36.00916 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.07
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6