1-{4-[(1-cyclopropylethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 441856
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cc1cnccc1)CC2)NC(C1CC1)C
• Canonical SMILES: CC(C1CC1)Nc1ncnc2c1CCN(CC2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O/c1-14(16-4-5-16)24-20-17-6-9-25(10-7-18(17)22-13-23-20)19(26)11-15-3-2-8-21-12-15/h2-3,8,12-14,16H,4-7,9-11H2,1H3,(H,22,23,24)
• InChIKey: YXLDDZGGJLPYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-cyclopropylethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(1-cyclopropylethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(pyridin-3-yl)ethanone
• 别名: N-(1-cyclopropylethyl)-7-(pyridin-3-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.211895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3218404
• LogD (pH = 7.4): 1.4555755
• Log P: 1.457455
• 摩尔折射率: 102.4561 cm^3
• 极化性: 38.371964 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.08
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5