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

• ChemBase编号: 610398
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C20H28N6/c1-13-11-14(2)24-18(23-13)12-22-20-16-7-9-21-10-8-17(16)25-19(26-20)15-5-3-4-6-15/h11,15,21H,3-10,12H2,1-2H3,(H,22,25,26)
• InChIKey: PBNAMORJEOSNTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.243748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44736332
• LogD (pH = 7.4): 0.74959135
• Log P: 2.8713381
• 摩尔折射率: 105.1606 cm^3
• 极化性: 39.25402 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.69
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4