2-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-N,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 566234
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(CC2)C)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(c1nc(CC2CC2)nc2c1CCN(CC2)C)C)C
• InChI: InChI=1S/C18H31N5/c1-21(2)11-12-23(4)18-15-7-9-22(3)10-8-16(15)19-17(20-18)13-14-5-6-14/h14H,5-13H2,1-4H3
• InChIKey: HGZVVRVZMQFNNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-N,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-N,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(cyclopropylmethyl)-7-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N,N',N'-trimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.091895
• LogD (pH = 7.4): 0.4537106
• Log P: 2.604834
• 摩尔折射率: 98.1117 cm^3
• 极化性: 36.821415 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.82
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6