1-[4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 767369
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2c(ncn1)CCN(C(=O)CN1CCN(CCC1)C)CC2)NC1CC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C19H30N6O/c1-23-7-2-8-24(12-11-23)13-18(26)25-9-5-16-17(6-10-25)20-14-21-19(16)22-15-3-4-15/h14-15H,2-13H2,1H3,(H,20,21,22)
• InChIKey: LQRAVYCNSROOLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.203773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.147556
• LogD (pH = 7.4): -1.3565948
• Log P: -0.0922223
• 摩尔折射率: 105.086 cm^3
• 极化性: 39.37203 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 1.09
• LOG S: -2.75
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4