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

• ChemBase编号: 861727
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCc1c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)CNc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C20H30N6/c1-3-26-14(2)16(13-23-26)12-22-20-17-8-10-21-11-9-18(17)24-19(25-20)15-6-4-5-7-15/h13,15,21H,3-12H2,1-2H3,(H,22,24,25)
• InChIKey: HPHUFZAVLQXVPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.373133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54681516
• LogD (pH = 7.4): 0.65156853
• Log P: 2.7740662
• 摩尔折射率: 118.6043 cm^3
• 极化性: 39.687695 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.81
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5