1-[2-(cyclopropylmethyl)-4-[(1-methylpiperidin-4-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 402074
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(C(=O)C)CC2)NC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Nc1nc(CC2CC2)nc2c1CCN(CC2)C(=O)C
• InChI: InChI=1S/C20H31N5O/c1-14(26)25-11-7-17-18(8-12-25)22-19(13-15-3-4-15)23-20(17)21-16-5-9-24(2)10-6-16/h15-16H,3-13H2,1-2H3,(H,21,22,23)
• InChIKey: BGLLKTSOLZIULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopropylmethyl)-4-[(1-methylpiperidin-4-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(cyclopropylmethyl)-4-[(1-methylpiperidin-4-yl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-2-(cyclopropylmethyl)-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.359257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.889629
• LogD (pH = 7.4): 0.09887924
• Log P: 1.3054153
• 摩尔折射率: 105.5801 cm^3
• 极化性: 39.60764 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.52
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4