1-[7-(cyclohex-3-en-1-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

• ChemBase编号: 861602
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)CC1CC=CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(C)nc2c1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C21H32N4O/c1-16-22-20-10-12-24(15-17-5-3-2-4-6-17)11-9-19(20)21(23-16)25-13-7-18(26)8-14-25/h2-3,17-18,26H,4-15H2,1H3
• InChIKey: VHZCAAJLYFWKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohex-3-en-1-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[7-(cyclohex-3-en-1-ylmethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• 别名: 1-[7-(cyclohex-3-en-1-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75264543
• LogD (pH = 7.4): 0.7418489
• Log P: 2.7543502
• 摩尔折射率: 108.7042 cm^3
• 极化性: 40.4654 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3