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

• ChemBase编号: 580749
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C1OCCCC1)CC2)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NC1CCCC1)C)C1CCCCO1
• InChI: InChI=1S/C20H30N4O2/c1-14-21-17-10-12-24(20(25)18-8-4-5-13-26-18)11-9-16(17)19(22-14)23-15-6-2-3-7-15/h15,18H,2-13H2,1H3,(H,21,22,23)
• InChIKey: YOOHCLXVLKMWQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.579027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9811407
• LogD (pH = 7.4): 2.3730118
• Log P: 2.3812633
• 摩尔折射率: 102.9086 cm^3
• 极化性: 38.782993 Å^3
• 极化表面积: 67.35 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: 2.46
• LOG S: -3.92
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3