2-methoxy-4-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 533076
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(N2CCN(c3cc(ncc3)C)CCC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H21N5O/c1-14-12-15(4-6-20-14)22-8-3-9-23(11-10-22)17-5-7-21-18(24-2)16(17)13-19/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: MIIBEXFYSKVUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41844544
• LogD (pH = 7.4): 0.61537933
• Log P: 1.868397
• 摩尔折射率: 94.6766 cm^3
• 极化性: 34.99866 Å^3
• 极化表面积: 65.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.38
• 极化表面积: 65.28 Å^2
• 可自由旋转的化学键: 3