1-(cyclopropylmethyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 515773
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)18-13-24(10-4-9-23(18)12-16-5-6-16)20(26)17-11-21-19-7-8-22-25(19)15(17)3/h7-8,11,14,16,18H,4-6,9-10,12-13H2,1-3H3
• InChIKey: YTKDOXFEMFSCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,4-diazepane
• 别名: 6-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-7-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1920289
• LogD (pH = 7.4): 0.21901691
• Log P: 2.1422532
• 摩尔折射率: 114.067 cm^3
• 极化性: 39.15514 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 2.24
• LOG S: -3.71
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4